9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

C32H35N5O2 — CID 129139963

IUPAC9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc(OCCN(C)C)c3)cc1)c(=O)n2C
InChIInChI=1S/C32H35N5O2/c1-22(2)27-11-6-7-12-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-23-13-15-24(16-14-23)25-9-8-10-26(19-25)39-18-17-35(3)4/h6-16,19-20,22H,17-18,21H2,1-5H3
InChIKeyKMLCHMNKCMZWNM-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.58
Rot. Bonds9

About 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129139963) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129139963
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc(OCCN(C)C)c3)cc1)c(=O)n2C
InChIInChI=1S/C32H35N5O2/c1-22(2)27-11-6-7-12-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-23-13-15-24(16-14-23)25-9-8-10-26(19-25)39-18-17-35(3)4/h6-16,19-20,22H,17-18,21H2,1-5H3
InChIKeyKMLCHMNKCMZWNM-UHFFFAOYSA-N
XLogP5.58
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one with MolForge

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Related Compounds

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(4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90349525
9-(3-Cyclobutoxybenzyl)-2-(2-isopropylphenyl)-7-
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9-(3-(2-(Dimethylamino)ethoxy)benzyl)-2-(2-
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CID 129139835
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CID 129140003
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CID 129140008
9-(4-(3-(Dimethylamino)propoxy)benzyl)-2-(2-
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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 129139963) is 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc(OCCN(C)C)c3)cc1)c(=O)n2C.
What is the InChIKey of 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is KMLCHMNKCMZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-22(2)27-11-6-7-12-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-23-13-15-24(16-14-23)25-9-8-10-26(19-25)39-18-17-35(3)4/h6-16,19-20,22H,17-18,21H2,1-5H3.
What are the key properties of 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 521.67 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129139963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).