9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

C27H28N6O — CID 153459422

IUPAC9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCc1cc(C)n(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/C27H28N6O/c1-17(2)22-8-6-7-9-23(22)25-28-15-24-26(29-25)32(27(34)31(24)5)16-20-10-12-21(13-11-20)33-19(4)14-18(3)30-33/h6-15,17H,16H2,1-5H3
InChIKeyXOAGXKMBCPNEPU-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.77
Rot. Bonds5

About 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 153459422) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID153459422
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCc1cc(C)n(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/C27H28N6O/c1-17(2)22-8-6-7-9-23(22)25-28-15-24-26(29-25)32(27(34)31(24)5)16-20-10-12-21(13-11-20)33-19(4)14-18(3)30-33/h6-15,17H,16H2,1-5H3
InChIKeyXOAGXKMBCPNEPU-UHFFFAOYSA-N
XLogP4.77
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-9-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140086
9-[[4-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 129139894
7-methyl-2-(2-propan-2-ylphenyl)-9-[(4-pyrazin-2-ylphenyl)methyl]purin-8-one
CID 139452493
methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid
CID 129139446
7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one
CID 158427902
1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile
CID 129139592
9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139749
9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139916
9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139963
7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140313
7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140114
7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one
CID 129139971

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 153459422) is 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is Cc1cc(C)n(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.
What is the InChIKey of 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is XOAGXKMBCPNEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-17(2)22-8-6-7-9-23(22)25-28-15-24-26(29-25)32(27(34)31(24)5)16-20-10-12-21(13-11-20)33-19(4)14-18(3)30-33/h6-15,17H,16H2,1-5H3.
What are the key properties of 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 452.56 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 153459422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).