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CAS 1391053-95-4 5-[2-Ethoxy-5-[(4-Methyl-4-oxido-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-Methyl-3-(2-Methylpropyl)-7H-pyrazolo[4,3-d]pyriMidin-7-one molecular structure lightbox
CAS RN: 1391053-95-4

5-[2-Ethoxy-5-[(4-Methyl-4-oxido-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-Methyl-3-(2-Methylpropyl)-7H-pyrazolo[4,3-d]pyriMidin-7-one

  • Product code: SSC-049257
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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 1391053-95-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1391053-95-4 / 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-(2-methylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

Standard CAS: 1391053-95-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391053-95-4
Multi CAS
No
Molecular Formula
C23H32N6O4S
Molecular Weight
488.600000
Exact Mass
488.220575
SMILES
CCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C)C3=NC4=C(C(=O)N3)N(N=C4CC(C)C)C
InChI
InChI=1S/C23H32N6O4S/c1-6-33-19-8-7-16(34(31,32)29-11-9-27(4)10-12-29)14-17(19)22-24-20-18(13-15(2)3)26-28(5)21(20)23(30)25-22/h7-8,14-15H,6,9-13H2,1-5H3,(H,24,25,30)
InChIKey
MDDMCAQUTIFYAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
130.53
TPSA
113.42

LogP / Solubility

WLOGP
1.86
MLOGP
1.67
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38

Drug-likeness / Medicinal Chemistry

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

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