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CAS 1191385-19-9 1,5-IsoquinolinediaMine, N1-(4-chlorophenyl)-6-Methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-, (Hydrochloride) (1:2) molecular structure lightbox
CAS RN: 1191385-19-9

1,5-IsoquinolinediaMine, N1-(4-chlorophenyl)-6-Methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-, (Hydrochloride) (1:2)

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260307 1ml In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251030 10mg / 50mg / 100mg Out of stock 15 business days Inquiry
  • Product code: SSC-019617
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1191385-19-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1191385-19-9 / 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;dihydrochloride

B-Raf inhibitor 1 dihydrochloride | 1,5-Isoquinolinediamine, N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-, hydrochloride (1:2) | N5-(3-(9H-Purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine dihydrochloride

Standard CAS: 1191385-19-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1191385-19-9
Multi CAS
No
Molecular Formula
C26H21Cl3N8
Molecular Weight
551.900000
Exact Mass
550.095476
SMILES
CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC=C(C=C3)Cl)NC4=C(C=CC=N4)C5=C6C(=NC=N5)N=CN6.Cl.Cl
InChI
InChI=1S/C26H19ClN8.2ClH/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23;;/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33);2*1H
InChIKey
HRLQRNBAJCQMMG-UHFFFAOYSA-N
Synonyms
B-Raf inhibitor 1 dihydrochloride 1,5-Isoquinolinediamine, N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-, hydrochloride (1:2) N5-(3-(9H-Purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine dihydrochloride HUN85199 MFCD18782676

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
31
Fraction Csp3
0.04
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
153.91
TPSA
104.3

LogP / Solubility

WLOGP
7.26
MLOGP
6.43
XLogP3
7.26
Consensus LogP
6.98
Log S (ESOL)
-8.12
Class (ESOL)
Insoluble
Log S (Ali)
-9.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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