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CAS 1493764-08-1 UNC2881 molecular structure lightbox
CAS RN: 1493764-08-1

UNC2881

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  • Product code: starshine_CAS1493764-08-1
  • Purity/Analytical Methods: >99.0%
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1493764-08-1 / 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(4-imidazol-1-ylphenyl)methyl]pyrimidine-5-carboxamide

Standard CAS: 1493764-08-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1493764-08-1
Multi CAS
No
Molecular Formula
C25H33N7O2
Molecular Weight
463.600000
Exact Mass
463.269573
SMILES
CCCCNC1=NC=C(C(=N1)NC2CCC(CC2)O)C(=O)NCC3=CC=C(C=C3)N4C=CN=C4
InChI
InChI=1S/C25H33N7O2/c1-2-3-12-27-25-29-16-22(23(31-25)30-19-6-10-21(33)11-7-19)24(34)28-15-18-4-8-20(9-5-18)32-14-13-26-17-32/h4-5,8-9,13-14,16-17,19,21,33H,2-3,6-7,10-12,15H2,1H3,(H,28,34)(H2,27,29,30,31)
InChIKey
NPVXOWLPOFYACO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
17
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
4
Molar refractivity
132.05
TPSA
116.99

LogP / Solubility

WLOGP
3.52
MLOGP
3.13
XLogP3
3.8
Consensus LogP
3.48
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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