[email protected]
CAS 2088112-70-1 PF-6808472 molecular structure lightbox
CAS RN: 2088112-70-1

PF-6808472

  • Product code: SSC-098114
GET A QUOTE
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: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 2088112-70-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

2088112-70-1 / 4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazin-1-yl]methyl]benzenesulfonyl fluoride

Standard CAS: 2088112-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2088112-70-1
Multi CAS
No
Molecular Formula
C25H27FN8O3S
Molecular Weight
538.600000
Exact Mass
538.191086
SMILES
C#CCNC(=O)C1=CC(=NC(=N1)N2CCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)F)NC4=NNC(=C4)C5CC5
InChI
InChI=1S/C25H27FN8O3S/c1-2-9-27-24(35)21-15-22(29-23-14-20(31-32-23)18-5-6-18)30-25(28-21)34-12-10-33(11-13-34)16-17-3-7-19(8-4-17)38(26,36)37/h1,3-4,7-8,14-15,18H,5-6,9-13,16H2,(H,27,35)(H2,28,29,30,31,32)
InChIKey
ZBSPMOBILDLOCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
17
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
3
Molar refractivity
139.27
TPSA
136.21

LogP / Solubility

WLOGP
2.16
MLOGP
1.95
XLogP3
2.5
Consensus LogP
2.2
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Customers Also Viewed

Get In Touch

Contact Us