2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

C27H33N7 — CID 10182743

IUPAC2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIInChI=1S/C27H33N7/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-11-7-6-10-22(23)28)29-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-5,8-9,12-15,17-18,22-23H,6-7,10-11,16,28H2,1-2H3,(H2,29,31,32,33)/t22-,23-/m1/s1
InChIKeyRADYJKOHWIIBNB-DHIUTWEWSA-N
MW455.61 g/mol
LogP5.37
Rot. Bonds7

About 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 10182743) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID10182743
Molecular FormulaC27H33N7
Molecular Weight455.61 g/mol
Exact Mass455.28
IUPAC Name2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc21
InChIInChI=1S/C27H33N7/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-11-7-6-10-22(23)28)29-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-5,8-9,12-15,17-18,22-23H,6-7,10-11,16,28H2,1-2H3,(H2,29,31,32,33)/t22-,23-/m1/s1
InChIKeyRADYJKOHWIIBNB-DHIUTWEWSA-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-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 10182743) is 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@@H]3CCCC[C@H]3N)nc21.
What is the InChIKey of 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is RADYJKOHWIIBNB-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H33N7/c1-18(2)34-17-30-24-25(32-27(33-26(24)34)31-23-11-7-6-10-22(23)28)29-16-19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-5,8-9,12-15,17-18,22-23H,6-7,10-11,16,28H2,1-2H3,(H2,29,31,32,33)/t22-,23-/m1/s1.
What are the key properties of 2-N-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-[(1R,2R)-2-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-[(1R,2R)-2-aminocyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 10182743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).