2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine

C28H35N7O — CID 20609858

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1cccc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)cc2)c1
InChIInChI=1S/C28H35N7O/c1-18(2)35-17-31-25-26(33-28(34-27(25)35)32-23-13-11-22(29)12-14-23)30-16-19-7-9-20(10-8-19)21-5-4-6-24(15-21)36-3/h4-10,15,17-18,22-23H,11-14,16,29H2,1-3H3,(H2,30,32,33,34)
InChIKeyRMDCGJGCURUKGT-UHFFFAOYSA-N
MW485.64 g/mol
LogP5.38
Rot. Bonds8

About 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609858) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609858
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCOc1cccc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)cc2)c1
InChIInChI=1S/C28H35N7O/c1-18(2)35-17-31-25-26(33-28(34-27(25)35)32-23-13-11-22(29)12-14-23)30-16-19-7-9-20(10-8-19)21-5-4-6-24(15-21)36-3/h4-10,15,17-18,22-23H,11-14,16,29H2,1-3H3,(H2,30,32,33,34)
InChIKeyRMDCGJGCURUKGT-UHFFFAOYSA-N
XLogP5.38
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine with MolForge

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Related Compounds

Purmorphamine
CID 5284329
7-[trans-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 6539952
1-(4-methoxyphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 3697969
N-(2-methoxybenzyl)-9H-purin-6-amine
CID 756722
1-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538932
1-(6-{[(3,4-dimethoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538963
Cvt-313
CID 6918386
2,6-Bis(4-methoxyphenyl)purine
CID 11493677
2-(4-methoxyphenyl)-6-phenyl-9H-purine
CID 11536774
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine
CID 448969
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine
CID 448974
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609858) is 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is COc1cccc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)cc2)c1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is RMDCGJGCURUKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-18(2)35-17-31-25-26(33-28(34-27(25)35)32-23-13-11-22(29)12-14-23)30-16-19-7-9-20(10-8-19)21-5-4-6-24(15-21)36-3/h4-10,15,17-18,22-23H,11-14,16,29H2,1-3H3,(H2,30,32,33,34).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 485.64 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[[4-(3-methoxyphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).