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

C28H34N6 — CID 20609885

IUPAC2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC1CCC(Nc2nc(NCc3cccc(-c4ccccc4)c3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C28H34N6/c1-19(2)34-18-30-25-26(32-28(33-27(25)34)31-24-14-12-20(3)13-15-24)29-17-21-8-7-11-23(16-21)22-9-5-4-6-10-22/h4-11,16,18-20,24H,12-15,17H2,1-3H3,(H2,29,31,32,33)
InChIKeyJAAHWTXAGYLIHQ-UHFFFAOYSA-N
MW454.62 g/mol
LogP6.68
Rot. Bonds7

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

2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609885) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609885
Molecular FormulaC28H34N6
Molecular Weight454.62 g/mol
Exact Mass454.28
IUPAC Name2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC1CCC(Nc2nc(NCc3cccc(-c4ccccc4)c3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C28H34N6/c1-19(2)34-18-30-25-26(32-28(33-27(25)34)31-24-14-12-20(3)13-15-24)29-17-21-8-7-11-23(16-21)22-9-5-4-6-10-22/h4-11,16,18-20,24H,12-15,17H2,1-3H3,(H2,29,31,32,33)
InChIKeyJAAHWTXAGYLIHQ-UHFFFAOYSA-N
XLogP6.68
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 161116734
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20609916
2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220704
2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine
CID 142220718
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 59118766

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609885) is 2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC1CCC(Nc2nc(NCc3cccc(-c4ccccc4)c3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of 2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is JAAHWTXAGYLIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6/c1-19(2)34-18-30-25-26(32-28(33-27(25)34)31-24-14-12-20(3)13-15-24)29-17-21-8-7-11-23(16-21)22-9-5-4-6-10-22/h4-11,16,18-20,24H,12-15,17H2,1-3H3,(H2,29,31,32,33).
What are the key properties of 2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 454.62 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).