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CAS 257639-98-8 CP 154526 molecular structure lightbox
CAS RN: 257639-98-8

CP 154526

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  • Product code: starshine_CAS257639-98-8
  • Purity/Analytical Methods: >99.0%
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257639-98-8 / N-butyl-N-ethyl-2,5-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

Standard CAS: 257639-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
257639-98-8
Multi CAS
No
Molecular Formula
C23H33ClN4
Molecular Weight
401.000000
Exact Mass
400.239375
SMILES
CCCCN(CC)C1=NC(=NC2=C1C(=CN2C3=C(C=C(C=C3C)C)C)C)C.Cl
InChI
InChI=1S/C23H32N4.ClH/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5;/h12-14H,8-11H2,1-7H3;1H
InChIKey
ZWDLBNCJWNENFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
122.59
TPSA
33.95

LogP / Solubility

WLOGP
6.01
MLOGP
5.31
XLogP3
6.01
Consensus LogP
5.78
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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