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CAS 1232030-40-8 6-Bromo-8-ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one molecular structure lightbox
CAS RN: 1232030-40-8

6-Bromo-8-ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250101 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1232030-40-8
  • Purity/Analytical Methods: >99.0%
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1232030-40-8 / 6-bromo-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

Standard CAS: 1232030-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1232030-40-8
Multi CAS
No
Molecular Formula
C20H23BrN6O
Molecular Weight
443.300000
Exact Mass
442.111670
SMILES
CCN1C2=NC(=NC=C2C=C(C1=O)Br)NC3=CC=C(C=C3)N4CCN(CC4)C
InChI
InChI=1S/C20H23BrN6O/c1-3-27-18-14(12-17(21)19(27)28)13-22-20(24-18)23-15-4-6-16(7-5-15)26-10-8-25(2)9-11-26/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,23,24)
InChIKey
OHWBHQSNFBTBIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
116.61
TPSA
66.29

LogP / Solubility

WLOGP
3.07
MLOGP
2.73
XLogP3
3.2
Consensus LogP
3
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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