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CAS 1082744-20-4 PF 04447943 molecular structure lightbox
CAS RN: 1082744-20-4

PF 04447943

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250604 10mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1082744-20-4
  • Purity/Analytical Methods: >99.0%
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1082744-20-4 / 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

PF-04447943 | 7N969W8Y4O | 6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one

Standard CAS: 1082744-20-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1082744-20-4
Multi CAS
Yes
Molecular Formula
C20H25N7O2
Molecular Weight
395.500000
Exact Mass
395.206973
SMILES
C[C@@H]1CN(C[C@H]1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5
InChI
InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
InChIKey
IWXUVYOOUMLUTQ-CZUORRHYSA-N
Synonyms
PF-04447943 7N969W8Y4O 6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one DTXSID801025596 4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-6-((3S,4S)-4-methyl-1-(2-pyrimidinylmethyl)-3-pyrrolidinyl)-1-(tetrahydro-2H-pyran-4-yl)-

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
106.45
TPSA
101.82

LogP / Solubility

WLOGP
1.5
MLOGP
1.34
Consensus LogP
0.95
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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