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CAS 213743-31-8 7-CYCLOPENTYL-5-(4-PHENOXY)PHENYL-7H-PYR molecular structure lightbox
CAS RN: 213743-31-8

7-CYCLOPENTYL-5-(4-PHENOXY)PHENYL-7H-PYR

  • Product code: SSC-102068
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 213743-31-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

213743-31-8 / 7-cyclopentyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

Standard CAS: 213743-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213743-31-8
Multi CAS
No
Molecular Formula
C23H22N4O
Molecular Weight
370.400000
Exact Mass
370.179361
SMILES
C1CCC(C1)N2C=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
InChIKey
FMETVQKSDIOGPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
21
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
111.4
TPSA
65.96

LogP / Solubility

WLOGP
5.59
MLOGP
4.94
XLogP3
4.6
Consensus LogP
5.04
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.01

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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