1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one

C27H25N5O2 — CID 18754092

IUPAC1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN(C)C)cc4)c(=O)c32)cc1
InChIInChI=1S/C27H25N5O2/c1-30(2)16-20-6-4-5-7-24(20)19-8-10-22(11-9-19)32-18-29-26-25(27(32)33)31(17-28-26)21-12-14-23(34-3)15-13-21/h4-15,17-18H,16H2,1-3H3
InChIKeyYMLKPZMJOXIOHO-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.31
Rot. Bonds6

About 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one

1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one (PubChem CID 18754092) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one.

Molecular Properties

Compound Name1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
PubChem CID18754092
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN(C)C)cc4)c(=O)c32)cc1
InChIInChI=1S/C27H25N5O2/c1-30(2)16-20-6-4-5-7-24(20)19-8-10-22(11-9-19)32-18-29-26-25(27(32)33)31(17-28-26)21-12-14-23(34-3)15-13-21/h4-15,17-18H,16H2,1-3H3
InChIKeyYMLKPZMJOXIOHO-UHFFFAOYSA-N
XLogP4.31
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one
CID 18753728
1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one
CID 70030178
1-[2-fluoro-4-[2-(methylaminomethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 18753866
6-[4-[2-[[ethyl(methyl)amino]methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-5,6-dihydro-4H-imidazo[4,5-c]pyridin-7-one
CID 18754026
6-[4-(2-ethylphenyl)phenyl]-3-isocyano-1-(4-methoxyphenyl)pyrazolo[4,5-d]pyrimidin-7-one
CID 59058809
1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
CID 20610938
6-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 10117541
2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid
CID 82039436
2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 22086916
1-(4-methoxyphenyl)-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]imidazo[4,5-c]pyridin-7-ol
CID 90844831
2-[4-[3-isocyano-1-(4-methoxyphenyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 22086914
7-(4-methoxyphenyl)-6-methylpurine
CID 134553225

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The IUPAC name of 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one (CID 18754092) is 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one.
What is the SMILES notation for 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The canonical SMILES for 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one is COc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN(C)C)cc4)c(=O)c32)cc1.
What is the InChIKey of 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The InChIKey is YMLKPZMJOXIOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-30(2)16-20-6-4-5-7-24(20)19-8-10-22(11-9-19)32-18-29-26-25(27(32)33)31(17-28-26)21-12-14-23(34-3)15-13-21/h4-15,17-18H,16H2,1-3H3.
What are the key properties of 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one has a molecular weight of 451.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one is sourced from PubChem (CID 18754092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).