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CAS 172889-26-8 PP1 molecular structure lightbox
CAS RN: 172889-26-8

PP1

  • Product code: SSC-075956
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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: 0.1g
  • 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 172889-26-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

172889-26-8 / 1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

Standard CAS: 172889-26-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172889-26-8
Multi CAS
No
Molecular Formula
C16H19N5
Molecular Weight
281.360000
Exact Mass
281.164046
SMILES
CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)C
InChI
InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
InChIKey
ZVPDNRVYHLRXLX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.9
TPSA
69.62

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
2.8
Consensus LogP
2.9
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
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
Yes
Synthetic Accessibility
2.5

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