9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine

C25H29N7O — CID 117091730

IUPAC9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3ccncc3)nc3c2ncn3C2CCCCC2)cc1
InChIInChI=1S/C25H29N7O/c1-33-21-9-7-18(8-10-21)11-16-27-23-22-24(32(17-28-22)20-5-3-2-4-6-20)31-25(30-23)29-19-12-14-26-15-13-19/h7-10,12-15,17,20H,2-6,11,16H2,1H3,(H2,26,27,29,30,31)
InChIKeyGTQDEOICPUDRIB-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.13
Rot. Bonds8

About 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine

9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine (PubChem CID 117091730) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine.

Molecular Properties

Compound Name9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine
PubChem CID117091730
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine
SMILESCOc1ccc(CCNc2nc(Nc3ccncc3)nc3c2ncn3C2CCCCC2)cc1
InChIInChI=1S/C25H29N7O/c1-33-21-9-7-18(8-10-21)11-16-27-23-22-24(32(17-28-22)20-5-3-2-4-6-20)31-25(30-23)29-19-12-14-26-15-13-19/h7-10,12-15,17,20H,2-6,11,16H2,1H3,(H2,26,27,29,30,31)
InChIKeyGTQDEOICPUDRIB-UHFFFAOYSA-N
XLogP5.13
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

9-cyclohexyl-6-N-propyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117079255
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
9-cyclohexyl-6-N-propyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117088087
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
6-N-(1H-benzimidazol-2-ylmethyl)-9-cyclohexyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117085764
9-cyclohexyl-6-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117081345
9-cyclohexyl-2-N-(4-imidazol-1-ylphenyl)-6-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117089131
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117083225
6-N-benzyl-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117093752
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
9-cyclohexyl-2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)purine-2,6-diamine
CID 117087399
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine?
The IUPAC name of 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine (CID 117091730) is 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine.
What is the SMILES notation for 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine?
The canonical SMILES for 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine is COc1ccc(CCNc2nc(Nc3ccncc3)nc3c2ncn3C2CCCCC2)cc1.
What is the InChIKey of 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine?
The InChIKey is GTQDEOICPUDRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-33-21-9-7-18(8-10-21)11-16-27-23-22-24(32(17-28-22)20-5-3-2-4-6-20)31-25(30-23)29-19-12-14-26-15-13-19/h7-10,12-15,17,20H,2-6,11,16H2,1H3,(H2,26,27,29,30,31).
What are the key properties of 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine?
9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine has a molecular weight of 443.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-6-N-[2-(4-methoxyphenyl)ethyl]-2-N-pyridin-4-ylpurine-2,6-diamine is sourced from PubChem (CID 117091730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).