2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine

C29H37N7 — CID 20609848

IUPAC2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCc1cc(C)cc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)cc2)c1
InChIInChI=1S/C29H37N7/c1-18(2)36-17-32-26-27(34-29(35-28(26)36)33-25-11-9-24(30)10-12-25)31-16-21-5-7-22(8-6-21)23-14-19(3)13-20(4)15-23/h5-8,13-15,17-18,24-25H,9-12,16,30H2,1-4H3,(H2,31,33,34,35)
InChIKeyNZJXOACOFBXWDC-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.98
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609848) has the molecular formula C29H37N7 and a molecular weight of 483.66 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609848
Molecular FormulaC29H37N7
Molecular Weight483.66 g/mol
Exact Mass483.31
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCc1cc(C)cc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)cc2)c1
InChIInChI=1S/C29H37N7/c1-18(2)36-17-32-26-27(34-29(35-28(26)36)33-25-11-9-24(30)10-12-25)31-16-21-5-7-22(8-6-21)23-14-19(3)13-20(4)15-23/h5-8,13-15,17-18,24-25H,9-12,16,30H2,1-4H3,(H2,31,33,34,35)
InChIKeyNZJXOACOFBXWDC-UHFFFAOYSA-N
XLogP5.98
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609848) is 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is Cc1cc(C)cc(-c2ccc(CNc3nc(NC4CCC(N)CC4)nc4c3ncn4C(C)C)cc2)c1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is NZJXOACOFBXWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7/c1-18(2)36-17-32-26-27(34-29(35-28(26)36)33-25-11-9-24(30)10-12-25)31-16-21-5-7-22(8-6-21)23-14-19(3)13-20(4)15-23/h5-8,13-15,17-18,24-25H,9-12,16,30H2,1-4H3,(H2,31,33,34,35).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 483.66 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[[4-(3,5-dimethylphenyl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).