7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C30H31N7O2 — CID 129140313

IUPAC7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cc(N4CCOCC4)ncn3)cc1)c(=O)n2C
InChIInChI=1S/C30H31N7O2/c1-20(2)23-6-4-5-7-24(23)28-31-17-26-29(34-28)37(30(38)35(26)3)18-21-8-10-22(11-9-21)25-16-27(33-19-32-25)36-12-14-39-15-13-36/h4-11,16-17,19-20H,12-15,18H2,1-3H3
InChIKeyNQXFFSDYEWGTLH-UHFFFAOYSA-N
MW521.63 g/mol
LogP4.26
Rot. Bonds6

About 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129140313) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129140313
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cc(N4CCOCC4)ncn3)cc1)c(=O)n2C
InChIInChI=1S/C30H31N7O2/c1-20(2)23-6-4-5-7-24(23)28-31-17-26-29(34-28)37(30(38)35(26)3)18-21-8-10-22(11-9-21)25-16-27(33-19-32-25)36-12-14-39-15-13-36/h4-11,16-17,19-20H,12-15,18H2,1-3H3
InChIKeyNQXFFSDYEWGTLH-UHFFFAOYSA-N
XLogP4.26
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 153459422
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-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139963
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-pyrimidin-2-ylpiperidin-4-yl)methyl]purin-8-one
CID 129139971
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
4-(6-phenylpyrimidin-4-yl)morpholine
CID 1082059
7-methyl-2-(2-propan-2-ylphenyl)-9-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]purin-8-one
CID 129140007
9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139988
tert-butyl 4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxylate
CID 129139951

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 129140313) is 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cc(N4CCOCC4)ncn3)cc1)c(=O)n2C.
What is the InChIKey of 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is NQXFFSDYEWGTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-20(2)23-6-4-5-7-24(23)28-31-17-26-29(34-28)37(30(38)35(26)3)18-21-8-10-22(11-9-21)25-16-27(33-19-32-25)36-12-14-39-15-13-36/h4-11,16-17,19-20H,12-15,18H2,1-3H3.
What are the key properties of 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 521.63 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[[4-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129140313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).