9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C28H30N8O — CID 129139988

IUPAC9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4ccc(N5CCNCC5)n4)cc3)c2n1
InChIInChI=1S/C28H30N8O/c1-19(2)22-5-3-4-6-23(22)26-30-17-24-27(32-26)35(28(37)31-24)18-20-7-9-21(10-8-20)36-14-11-25(33-36)34-15-12-29-13-16-34/h3-11,14,17,19,29H,12-13,15-16,18H2,1-2H3,(H,31,37)
InChIKeyZWGLJHBMNMBIIM-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.55
Rot. Bonds6

About 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139988) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139988
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC Name9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4ccc(N5CCNCC5)n4)cc3)c2n1
InChIInChI=1S/C28H30N8O/c1-19(2)22-5-3-4-6-23(22)26-30-17-24-27(32-26)35(28(37)31-24)18-20-7-9-21(10-8-20)36-14-11-25(33-36)34-15-12-29-13-16-34/h3-11,14,17,19,29H,12-13,15-16,18H2,1-2H3,(H,31,37)
InChIKeyZWGLJHBMNMBIIM-UHFFFAOYSA-N
XLogP3.55
TPSA96.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139988) is 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4ccc(N5CCNCC5)n4)cc3)c2n1.
What is the InChIKey of 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is ZWGLJHBMNMBIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-19(2)22-5-3-4-6-23(22)26-30-17-24-27(32-26)35(28(37)31-24)18-20-7-9-21(10-8-20)36-14-11-25(33-36)34-15-12-29-13-16-34/h3-11,14,17,19,29H,12-13,15-16,18H2,1-2H3,(H,31,37).
What are the key properties of 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 494.60 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).