CAS RN: 202272-68-2
GW2974
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS202272-68-2
- Purity/Analytical Methods: >99.0%
202272-68-2 / 4-N-(1-benzylindazol-5-yl)-6-N,6-N-dimethylpyrido[3,4-d]pyrimidine-4,6-diamine
Basic Information
CAS
202272-68-2
Multi CAS
No
Molecular Formula
C23H21N7
Molecular Weight
395.500000
Exact Mass
395.185844
SMILES
CN(C)C1=NC=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)N(N=C4)CC5=CC=CC=C5
InChI
InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
InChIKey
DYYZXRCFCVDSKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
25
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
120.22
TPSA
71.76
LogP / Solubility
WLOGP
4.23
MLOGP
3.75
XLogP3
4
Consensus LogP
3.99
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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