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

C27H33N7 — CID 10161411

IUPAC2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCCC(N)C3)nc21
InChIInChI=1S/C27H33N7/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-10-6-9-22(28)15-23)29-16-19-11-13-21(14-12-19)20-7-4-3-5-8-20/h3-5,7-8,11-14,17-18,22-23H,6,9-10,15-16,28H2,1-2H3,(H2,29,31,32,33)
InChIKeySOMXUWPRORRTQU-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.37
Rot. Bonds7

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

2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 10161411) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID10161411
Molecular FormulaC27H33N7
Molecular Weight455.61 g/mol
Exact Mass455.28
IUPAC Name2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCCC(N)C3)nc21
InChIInChI=1S/C27H33N7/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-10-6-9-22(28)15-23)29-16-19-11-13-21(14-12-19)20-7-4-3-5-8-20/h3-5,7-8,11-14,17-18,22-23H,6,9-10,15-16,28H2,1-2H3,(H2,29,31,32,33)
InChIKeySOMXUWPRORRTQU-UHFFFAOYSA-N
XLogP5.37
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 10161411) is 2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCCC(N)C3)nc21.
What is the InChIKey of 2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is SOMXUWPRORRTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-10-6-9-22(28)15-23)29-16-19-11-13-21(14-12-19)20-7-4-3-5-8-20/h3-5,7-8,11-14,17-18,22-23H,6,9-10,15-16,28H2,1-2H3,(H2,29,31,32,33).
What are the key properties of 2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 455.61 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminocyclohexyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 10161411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).