2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine

C29H37N9 — CID 144680088

IUPAC2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine
SMILESCC1CC(Nc2nc(NCc3ccc(-c4ccccc4N)nc3)c3ncn(C4CCCC4)c3n2)CCC1N
InChIInChI=1S/C29H37N9/c1-18-14-20(11-12-23(18)30)35-29-36-27(26-28(37-29)38(17-34-26)21-6-2-3-7-21)33-16-19-10-13-25(32-15-19)22-8-4-5-9-24(22)31/h4-5,8-10,13,15,17-18,20-21,23H,2-3,6-7,11-12,14,16,30-31H2,1H3,(H2,33,35,36,37)
InChIKeyGJNWVZPQNRZXFP-UHFFFAOYSA-N
MW511.68 g/mol
LogP5.13
Rot. Bonds7

About 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine

2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 144680088) has the molecular formula C29H37N9 and a molecular weight of 511.68 g/mol. Its IUPAC name is 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine
PubChem CID144680088
Molecular FormulaC29H37N9
Molecular Weight511.68 g/mol
Exact Mass511.32
IUPAC Name2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine
SMILESCC1CC(Nc2nc(NCc3ccc(-c4ccccc4N)nc3)c3ncn(C4CCCC4)c3n2)CCC1N
InChIInChI=1S/C29H37N9/c1-18-14-20(11-12-23(18)30)35-29-36-27(26-28(37-29)38(17-34-26)21-6-2-3-7-21)33-16-19-10-13-25(32-15-19)22-8-4-5-9-24(22)31/h4-5,8-10,13,15,17-18,20-21,23H,2-3,6-7,11-12,14,16,30-31H2,1H3,(H2,33,35,36,37)
InChIKeyGJNWVZPQNRZXFP-UHFFFAOYSA-N
XLogP5.13
TPSA132.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[[[2-[(2-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]-2-pyridinyl]phenol
CID 154065175
2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
CID 69348559
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 71817797
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol
CID 90332676
4-[[9-cyclopentyl-6-[(4-pyrazol-1-ylphenyl)methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 90332835
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 59118766
3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
CID 18457555
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325
1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol
CID 90332593
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine (CID 144680088) is 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine is CC1CC(Nc2nc(NCc3ccc(-c4ccccc4N)nc3)c3ncn(C4CCCC4)c3n2)CCC1N.
What is the InChIKey of 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is GJNWVZPQNRZXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9/c1-18-14-20(11-12-23(18)30)35-29-36-27(26-28(37-29)38(17-34-26)21-6-2-3-7-21)33-16-19-10-13-25(32-15-19)22-8-4-5-9-24(22)31/h4-5,8-10,13,15,17-18,20-21,23H,2-3,6-7,11-12,14,16,30-31H2,1H3,(H2,33,35,36,37).
What are the key properties of 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 511.68 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 144680088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).