7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one

C25H29N7O — CID 129139971

IUPAC7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(c3ncccn3)CC1)c(=O)n2C
InChIInChI=1S/C25H29N7O/c1-17(2)19-7-4-5-8-20(19)22-28-15-21-23(29-22)32(25(33)30(21)3)16-18-9-13-31(14-10-18)24-26-11-6-12-27-24/h4-8,11-12,15,17-18H,9-10,13-14,16H2,1-3H3
InChIKeyILWYHNJILKTEJD-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.63
Rot. Bonds5

About 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one

7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one (PubChem CID 129139971) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one.

Molecular Properties

Compound Name7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one
PubChem CID129139971
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(c3ncccn3)CC1)c(=O)n2C
InChIInChI=1S/C25H29N7O/c1-17(2)19-7-4-5-8-20(19)22-28-15-21-23(29-22)32(25(33)30(21)3)16-18-9-13-31(14-10-18)24-26-11-6-12-27-24/h4-8,11-12,15,17-18H,9-10,13-14,16H2,1-3H3
InChIKeyILWYHNJILKTEJD-UHFFFAOYSA-N
XLogP3.63
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one
CID 129140007
tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate
CID 129139951
7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140114
7-methyl-9-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140086
7-methyl-2-(2-propan-2-ylphenyl)-9-[(4-pyrazin-2-ylphenyl)methyl]purin-8-one
CID 139452493
7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one
CID 158427902
9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 153459422
7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140313
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
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-[3-(azetidin-1-yl)-5-methylpyrazol-1-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 129139894

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one?
The IUPAC name of 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one (CID 129139971) is 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one.
What is the SMILES notation for 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one?
The canonical SMILES for 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(c3ncccn3)CC1)c(=O)n2C.
What is the InChIKey of 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one?
The InChIKey is ILWYHNJILKTEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-17(2)19-7-4-5-8-20(19)22-28-15-21-23(29-22)32(25(33)30(21)3)16-18-9-13-31(14-10-18)24-26-11-6-12-27-24/h4-8,11-12,15,17-18H,9-10,13-14,16H2,1-3H3.
What are the key properties of 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one?
7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one has a molecular weight of 443.56 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one is sourced from PubChem (CID 129139971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).