7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C29H35N5O2 — CID 129140114

IUPAC7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OCC3CCCN(C)C3)cc1)c(=O)n2C
InChIInChI=1S/C29H35N5O2/c1-20(2)24-9-5-6-10-25(24)27-30-16-26-28(31-27)34(29(35)33(26)4)18-21-11-13-23(14-12-21)36-19-22-8-7-15-32(3)17-22/h5-6,9-14,16,20,22H,7-8,15,17-19H2,1-4H3
InChIKeyOTMBDANQIXSLRP-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.69
Rot. Bonds7

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

7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129140114) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129140114
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OCC3CCCN(C)C3)cc1)c(=O)n2C
InChIInChI=1S/C29H35N5O2/c1-20(2)24-9-5-6-10-25(24)27-30-16-26-28(31-27)34(29(35)33(26)4)18-21-11-13-23(14-12-21)36-19-22-8-7-15-32(3)17-22/h5-6,9-14,16,20,22H,7-8,15,17-19H2,1-4H3
InChIKeyOTMBDANQIXSLRP-UHFFFAOYSA-N
XLogP4.69
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[[3-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939446
9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 158515081
7-methyl-9-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140086
1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile
CID 129139592
7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one
CID 158427902
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-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one
CID 129139971
9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 153459422
methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid
CID 129139446
9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139749
7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one
CID 129140007
9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139916

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 129140114) is 7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OCC3CCCN(C)C3)cc1)c(=O)n2C.
What is the InChIKey of 7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is OTMBDANQIXSLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-20(2)24-9-5-6-10-25(24)27-30-16-26-28(31-27)34(29(35)33(26)4)18-21-11-13-23(14-12-21)36-19-22-8-7-15-32(3)17-22/h5-6,9-14,16,20,22H,7-8,15,17-19H2,1-4H3.
What are the key properties of 7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 485.63 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[[4-[(1-methylpiperidin-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129140114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).