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CAS 1350653-30-3 2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine molecular structure lightbox
CAS RN: 1350653-30-3

2-[5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250416 1g In stock Shanghai, Shandong Inquiry
Batchno.20260529 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1350653-30-3
  • Purity/Analytical Methods: >99.0%
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1350653-30-3 / 2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine

Standard CAS: 1350653-30-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1350653-30-3
Multi CAS
No
Molecular Formula
C17H14F2N8
Molecular Weight
368.300000
Exact Mass
368.130949
SMILES
C1=CC=C(C(=C1)CN2C3=C(C=C(C=N3)F)C(=N2)C4=NC(=C(C(=N4)N)N)N)F
InChI
InChI=1S/C17H14F2N8/c18-9-5-10-13(16-24-14(21)12(20)15(22)25-16)26-27(17(10)23-6-9)7-8-3-1-2-4-11(8)19/h1-6H,7,20H2,(H4,21,22,24,25)
InChIKey
DVTLORLSDKRODH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
21
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
3
Molar refractivity
97.25
TPSA
134.55

LogP / Solubility

WLOGP
1.96
MLOGP
1.75
XLogP3
1.2
Consensus LogP
1.64
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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