6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine

C24H27N7O — CID 117082186

IUPAC6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccccc3)nc21
InChIInChI=1S/C24H27N7O/c1-17(2)31-16-25-21-22(28-24(29-23(21)31)27-18-6-4-3-5-7-18)26-19-8-10-20(11-9-19)30-12-14-32-15-13-30/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyZRKSIBZCZJSIGS-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.73
Rot. Bonds6

About 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine

6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine (PubChem CID 117082186) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
PubChem CID117082186
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccccc3)nc21
InChIInChI=1S/C24H27N7O/c1-17(2)31-16-25-21-22(28-24(29-23(21)31)27-18-6-4-3-5-7-18)26-19-8-10-20(11-9-19)30-12-14-32-15-13-30/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyZRKSIBZCZJSIGS-UHFFFAOYSA-N
XLogP4.73
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
2-N-(4-morpholin-4-ylphenyl)-9-propan-2-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117081196
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
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236
6-N-cyclopropyl-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117080255
1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
CID 117083990
2-N-ethyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117086621
8-N-(4-morpholin-4-ylphenyl)-6-N-phenyl-9-propan-2-ylpurine-6,8-diamine
CID 117092748
2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine
CID 11794083
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091293
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine (CID 117082186) is 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccccc3)nc21.
What is the InChIKey of 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is ZRKSIBZCZJSIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-17(2)31-16-25-21-22(28-24(29-23(21)31)27-18-6-4-3-5-7-18)26-19-8-10-20(11-9-19)30-12-14-32-15-13-30/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine?
6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 429.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 117082186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).