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CAS 1031336-60-3 trans-4-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexaneacetic acid molecular structure lightbox
CAS RN: 1031336-60-3

trans-4-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexaneacetic acid

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  • Product code: starshine_CAS1031336-60-3
  • Purity/Analytical Methods: >99.0%
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1031336-60-3 / 2-[4-[4-(7-aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid

DTXSID40718899 | (4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid | {4-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl}acetic acid

Standard CAS: 1031336-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1031336-60-3
Multi CAS
No
Molecular Formula
C20H22N4O2
Molecular Weight
350.400000
Exact Mass
350.174276
SMILES
C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)C3=C(N4C(=CC=N4)N=C3)N
InChI
InChI=1S/C20H22N4O2/c21-20-17(12-22-18-9-10-23-24(18)20)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-19(25)26/h5-10,12-14H,1-4,11,21H2,(H,25,26)
InChIKey
BWUXSHHOKODNAK-UHFFFAOYSA-N
Synonyms
DTXSID40718899 (4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid {4-[4-(7-Aminopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]cyclohexyl}acetic acid RefChem:906092 DTXCID90669645

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
99.79
TPSA
93.51

LogP / Solubility

WLOGP
3.73
MLOGP
3.3
XLogP3
3.4
Consensus LogP
3.48
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

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)
-2.21

Drug-likeness / Medicinal Chemistry

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

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