1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one

C28H27N5O3 — CID 70030178

IUPAC1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5)c(CN(C)CCO)c4)c(=O)c32)cc1
InChIInChI=1S/C28H27N5O3/c1-31(14-15-34)17-21-16-23(10-13-25(21)20-6-4-3-5-7-20)33-19-30-27-26(28(33)35)32(18-29-27)22-8-11-24(36-2)12-9-22/h3-13,16,18-19,34H,14-15,17H2,1-2H3
InChIKeyHTENQIYVLKYIEU-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.67
Rot. Bonds8

About 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one

1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one (PubChem CID 70030178) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one.

Molecular Properties

Compound Name1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one
PubChem CID70030178
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5)c(CN(C)CCO)c4)c(=O)c32)cc1
InChIInChI=1S/C28H27N5O3/c1-31(14-15-34)17-21-16-23(10-13-25(21)20-6-4-3-5-7-20)33-19-30-27-26(28(33)35)32(18-29-27)22-8-11-24(36-2)12-9-22/h3-13,16,18-19,34H,14-15,17H2,1-2H3
InChIKeyHTENQIYVLKYIEU-UHFFFAOYSA-N
XLogP3.67
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one?
The IUPAC name of 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one (CID 70030178) is 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one.
What is the SMILES notation for 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one?
The canonical SMILES for 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one is COc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5)c(CN(C)CCO)c4)c(=O)c32)cc1.
What is the InChIKey of 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one?
The InChIKey is HTENQIYVLKYIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-31(14-15-34)17-21-16-23(10-13-25(21)20-6-4-3-5-7-20)33-19-30-27-26(28(33)35)32(18-29-27)22-8-11-24(36-2)12-9-22/h3-13,16,18-19,34H,14-15,17H2,1-2H3.
What are the key properties of 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one?
1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one has a molecular weight of 481.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-phenylphenyl]-7-(4-methoxyphenyl)purin-6-one is sourced from PubChem (CID 70030178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).