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CAS 1863952-15-1 1H-Indole-4-carboxamide, 2-methyl-1-[5,6,7,8-tetrahydro-4-[(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-2-yl]- molecular structure lightbox
CAS RN: 1863952-15-1

1H-Indole-4-carboxamide, 2-methyl-1-[5,6,7,8-tetrahydro-4-[(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-2-yl]-

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  • Product code: starshine_CAS1863952-15-1
  • Purity/Analytical Methods: >99.0%
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1863952-15-1 / 1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

Standard CAS: 1863952-15-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1863952-15-1
Multi CAS
No
Molecular Formula
C24H24N6O
Molecular Weight
412.500000
Exact Mass
412.201159
SMILES
CC1=CC2=C(C=CC=C2N1C3=NC4=C(CCCN4)C(=N3)NCC5=CC=CC=C5)C(=O)N
InChI
InChI=1S/C24H24N6O/c1-15-13-19-17(21(25)31)9-5-11-20(19)30(15)24-28-22-18(10-6-12-26-22)23(29-24)27-14-16-7-3-2-4-8-16/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,25,31)(H2,26,27,28,29)
InChIKey
XDHFSLWWYBVSLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
122.7
TPSA
97.86

LogP / Solubility

WLOGP
3.8
MLOGP
3.37
XLogP3
4.1
Consensus LogP
3.76
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
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)
-2.54

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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