3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride

C24H34Cl2N8O — CID 18457555

IUPAC3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)c1
InChIInChI=1S/C24H32N8O.2ClH/c25-17-8-10-18(11-9-17)29-24-30-22(27-13-15-4-3-5-16(12-15)21(26)33)20-23(31-24)32(14-28-20)19-6-1-2-7-19;;/h3-5,12,14,17-19H,1-2,6-11,13,25H2,(H2,26,33)(H2,27,29,30,31);2*1H
InChIKeyUXIYWLBRRSNANL-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.18
Rot. Bonds7

About 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride

3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride (PubChem CID 18457555) has the molecular formula C24H34Cl2N8O and a molecular weight of 521.50 g/mol. Its IUPAC name is 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
PubChem CID18457555
Molecular FormulaC24H34Cl2N8O
Molecular Weight521.50 g/mol
Exact Mass520.22
IUPAC Name3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)c1
InChIInChI=1S/C24H32N8O.2ClH/c25-17-8-10-18(11-9-17)29-24-30-22(27-13-15-4-3-5-16(12-15)21(26)33)20-23(31-24)32(14-28-20)19-6-1-2-7-19;;/h3-5,12,14,17-19H,1-2,6-11,13,25H2,(H2,26,33)(H2,27,29,30,31);2*1H
InChIKeyUXIYWLBRRSNANL-UHFFFAOYSA-N
XLogP4.18
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride with MolForge

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Related Compounds

2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117089373
2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide
CID 154490062
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride
CID 18457591
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325
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-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 71817797
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811
acetonitrile;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-phenylpurine-2,6-diamine
CID 69349660

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride?
The IUPAC name of 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride (CID 18457555) is 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride.
What is the SMILES notation for 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride?
The canonical SMILES for 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride is Cl.Cl.NC(=O)c1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)c1.
What is the InChIKey of 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride?
The InChIKey is UXIYWLBRRSNANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O.2ClH/c25-17-8-10-18(11-9-17)29-24-30-22(27-13-15-4-3-5-16(12-15)21(26)33)20-23(31-24)32(14-28-20)19-6-1-2-7-19;;/h3-5,12,14,17-19H,1-2,6-11,13,25H2,(H2,26,33)(H2,27,29,30,31);2*1H.
What are the key properties of 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride?
3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride has a molecular weight of 521.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride is sourced from PubChem (CID 18457555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).