6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C30H31N7O4 — CID 117092236

IUPAC6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C30H31N7O4/c1-38-24-17-21(18-25(39-2)27(24)40-3)33-30-34-28(26-29(35-30)37(19-31-26)23-7-5-4-6-8-23)32-20-9-11-22(12-10-20)36-13-15-41-16-14-36/h4-12,17-19H,13-16H2,1-3H3,(H2,32,33,34,35)
InChIKeyZKMSSQBUWYTNMD-UHFFFAOYSA-N
MW553.62 g/mol
LogP5.17
Rot. Bonds9

About 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117092236) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117092236
Molecular FormulaC30H31N7O4
Molecular Weight553.62 g/mol
Exact Mass553.24
IUPAC Name6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)cc(OC)c1OC
InChIInChI=1S/C30H31N7O4/c1-38-24-17-21(18-25(39-2)27(24)40-3)33-30-34-28(26-29(35-30)37(19-31-26)23-7-5-4-6-8-23)32-20-9-11-22(12-10-20)36-13-15-41-16-14-36/h4-12,17-19H,13-16H2,1-3H3,(H2,32,33,34,35)
InChIKeyZKMSSQBUWYTNMD-UHFFFAOYSA-N
XLogP5.17
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117081196
9-phenyl-2-N-quinolin-6-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080400
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine
CID 117081365
6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117082186
2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117084059
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117082482
6-N-(1-benzylpiperidin-4-yl)-9-thiophen-3-yl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117083348
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide
CID 117082399

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117092236) is 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(-c4ccccc4)c3n2)cc(OC)c1OC.
What is the InChIKey of 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is ZKMSSQBUWYTNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-38-24-17-21(18-25(39-2)27(24)40-3)33-30-34-28(26-29(35-30)37(19-31-26)23-7-5-4-6-8-23)32-20-9-11-22(12-10-20)36-13-15-41-16-14-36/h4-12,17-19H,13-16H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 553.62 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117092236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).