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CAS 955369-56-9 2-allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-6-(Methylthio)-1H-pyrazolo[3,4-d]pyriMidin-3(2H)-one molecular structure lightbox
CAS RN: 955369-56-9

2-allyl-1-(6-(2-hydroxypropan-2-yl)pyridin-2-yl)-6-(Methylthio)-1H-pyrazolo[3,4-d]pyriMidin-3(2H)-one

  • Product code: SSC-210979
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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: 0.25g
  • 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 955369-56-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

955369-56-9 / 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

Standard CAS: 955369-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
955369-56-9
Multi CAS
No
Molecular Formula
C17H19N5O2S
Molecular Weight
357.400000
Exact Mass
357.125946
InChI
InChI=1S/C17H19N5O2S/c1-5-9-21-15(23)11-10-18-16(25-4)20-14(11)22(21)13-8-6-7-12(19-13)17(2,3)24/h5-8,10,24H,1,9H2,2-4H3
InChIKey
CTAHQYLRFXBFKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
98.14
TPSA
85.83

LogP / Solubility

WLOGP
2.11
MLOGP
1.88
XLogP3
2.1
Consensus LogP
2.03
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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