![CAS 1578244-34-4 N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1578244-34-4.gif)
CAS RN: 1578244-34-4
N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1578244-34-4
- Purity/Analytical Methods: >99.0%
1578244-34-4 / 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
Basic Information
CAS
1578244-34-4
Multi CAS
No
Molecular Formula
C24H29N7O
Molecular Weight
431.500000
Exact Mass
431.243359
SMILES
C[C@@H](C(C)(C)C)NC1=NC=CC2=CN=C(N=C21)NC3=C(C=C(C=C3)C4=CN(N=C4)C)OC
InChI
InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
InChIKey
XTJZKALDRPVFSN-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
128.35
TPSA
89.78
LogP / Solubility
WLOGP
5.02
MLOGP
4.45
XLogP3
4.7
Consensus LogP
4.72
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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