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

C27H33N7O4 — CID 117081196

IUPAC2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3C(C)C)cc(OC)c1OC
InChIInChI=1S/C27H33N7O4/c1-17(2)34-16-28-23-25(29-19-14-21(35-3)24(37-5)22(15-19)36-4)31-27(32-26(23)34)30-18-6-8-20(9-7-18)33-10-12-38-13-11-33/h6-9,14-17H,10-13H2,1-5H3,(H2,29,30,31,32)
InChIKeyWBQPHUTXWIMGRY-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.76
Rot. Bonds9

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

2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117081196) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117081196
Molecular FormulaC27H33N7O4
Molecular Weight519.61 g/mol
Exact Mass519.26
IUPAC Name2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3C(C)C)cc(OC)c1OC
InChIInChI=1S/C27H33N7O4/c1-17(2)34-16-28-23-25(29-19-14-21(35-3)24(37-5)22(15-19)36-4)31-27(32-26(23)34)30-18-6-8-20(9-7-18)33-10-12-38-13-11-33/h6-9,14-17H,10-13H2,1-5H3,(H2,29,30,31,32)
InChIKeyWBQPHUTXWIMGRY-UHFFFAOYSA-N
XLogP4.76
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543
6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117082186
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236
9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117082482
N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide
CID 117080857
2-N-(2-morpholin-4-ylethyl)-6-N-(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117082508
4-[[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 117081628
1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
CID 117083990
4-[[6-(4-bromo-3,5-dimethoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909297
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091293
2-(4-morpholin-4-ylpiperidin-1-yl)-9-thiophen-3-yl-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117084059
N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide
CID 117086882

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117081196) is 2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3C(C)C)cc(OC)c1OC.
What is the InChIKey of 2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is WBQPHUTXWIMGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-17(2)34-16-28-23-25(29-19-14-21(35-3)24(37-5)22(15-19)36-4)31-27(32-26(23)34)30-18-6-8-20(9-7-18)33-10-12-38-13-11-33/h6-9,14-17H,10-13H2,1-5H3,(H2,29,30,31,32).
What are the key properties of 2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 519.61 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117081196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).