9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine

C33H36N6O4 — CID 127051364

IUPAC9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine
SMILESCOc1ccc(-n2c(-c3ccc(OCc4ccccc4)cc3)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC
InChIInChI=1S/C33H36N6O4/c1-23-35-31(34-15-16-38-17-19-42-20-18-38)30-33(36-23)39(26-11-14-28(40-2)29(21-26)41-3)32(37-30)25-9-12-27(13-10-25)43-22-24-7-5-4-6-8-24/h4-14,21H,15-20,22H2,1-3H3,(H,34,35,36)
InChIKeyVAAAOCWWFUXDCW-UHFFFAOYSA-N
MW580.69 g/mol
LogP5.13
Rot. Bonds11

About 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine

9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine (PubChem CID 127051364) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine
PubChem CID127051364
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC Name9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine
SMILESCOc1ccc(-n2c(-c3ccc(OCc4ccccc4)cc3)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC
InChIInChI=1S/C33H36N6O4/c1-23-35-31(34-15-16-38-17-19-42-20-18-38)30-33(36-23)39(26-11-14-28(40-2)29(21-26)41-3)32(37-30)25-9-12-27(13-10-25)43-22-24-7-5-4-6-8-24/h4-14,21H,15-20,22H2,1-3H3,(H,34,35,36)
InChIKeyVAAAOCWWFUXDCW-UHFFFAOYSA-N
XLogP5.13
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine (CID 127051364) is 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine is COc1ccc(-n2c(-c3ccc(OCc4ccccc4)cc3)nc3c(NCCN4CCOCC4)nc(C)nc32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine?
The InChIKey is VAAAOCWWFUXDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-23-35-31(34-15-16-38-17-19-42-20-18-38)30-33(36-23)39(26-11-14-28(40-2)29(21-26)41-3)32(37-30)25-9-12-27(13-10-25)43-22-24-7-5-4-6-8-24/h4-14,21H,15-20,22H2,1-3H3,(H,34,35,36).
What are the key properties of 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine?
9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine has a molecular weight of 580.69 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine is sourced from PubChem (CID 127051364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).