9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C26H25N7O — CID 129139779

IUPAC9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4ncc5c4CNC5)cc3)c2n1
InChIInChI=1S/C26H25N7O/c1-16(2)20-5-3-4-6-21(20)24-28-13-22-25(31-24)32(26(34)30-22)15-17-7-9-19(10-8-17)33-23-14-27-11-18(23)12-29-33/h3-10,12-13,16,27H,11,14-15H2,1-2H3,(H,30,34)
InChIKeyWSADMMYLOUFJPS-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.75
Rot. Bonds5

About 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139779) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139779
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4ncc5c4CNC5)cc3)c2n1
InChIInChI=1S/C26H25N7O/c1-16(2)20-5-3-4-6-21(20)24-28-13-22-25(31-24)32(26(34)30-22)15-17-7-9-19(10-8-17)33-23-14-27-11-18(23)12-29-33/h3-10,12-13,16,27H,11,14-15H2,1-2H3,(H,30,34)
InChIKeyWSADMMYLOUFJPS-UHFFFAOYSA-N
XLogP3.75
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139779) is 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4ncc5c4CNC5)cc3)c2n1.
What is the InChIKey of 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is WSADMMYLOUFJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-16(2)20-5-3-4-6-21(20)24-28-13-22-25(31-24)32(26(34)30-22)15-17-7-9-19(10-8-17)33-23-14-27-11-18(23)12-29-33/h3-10,12-13,16,27H,11,14-15H2,1-2H3,(H,30,34).
What are the key properties of 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 451.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).