2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide

C25H35N9O3S — CID 154490062

IUPAC2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)NCCNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1
InChIInChI=1S/C25H35N9O3S/c26-16-9-11-17(12-10-16)31-25-32-23(21-24(33-25)34(15-29-21)18-5-1-2-6-18)28-13-14-30-38(36,37)20-8-4-3-7-19(20)22(27)35/h3-4,7-8,15-18,30H,1-2,5-6,9-14,26H2,(H2,27,35)(H2,28,31,32,33)
InChIKeySKPCBOVBONTYRT-UHFFFAOYSA-N
MW541.68 g/mol
LogP2.11
Rot. Bonds10

About 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide

2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide (PubChem CID 154490062) has the molecular formula C25H35N9O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide.

Molecular Properties

Compound Name2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide
PubChem CID154490062
Molecular FormulaC25H35N9O3S
Molecular Weight541.68 g/mol
Exact Mass541.26
IUPAC Name2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide
SMILESNC(=O)c1ccccc1S(=O)(=O)NCCNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1
InChIInChI=1S/C25H35N9O3S/c26-16-9-11-17(12-10-16)31-25-32-23(21-24(33-25)34(15-29-21)18-5-1-2-6-18)28-13-14-30-38(36,37)20-8-4-3-7-19(20)22(27)35/h3-4,7-8,15-18,30H,1-2,5-6,9-14,26H2,(H2,27,35)(H2,28,31,32,33)
InChIKeySKPCBOVBONTYRT-UHFFFAOYSA-N
XLogP2.11
TPSA182.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide with MolForge

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Related Compounds

3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
CID 18457555
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(2-bromophenyl)methanone
CID 22563821
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-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 69021040
N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide
CID 139938160
acetonitrile;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-phenylpurine-2,6-diamine
CID 69349660
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-phenylbutan-1-one
CID 10282549
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
CID 22563806

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide?
The IUPAC name of 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide (CID 154490062) is 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide.
What is the SMILES notation for 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide?
The canonical SMILES for 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide is NC(=O)c1ccccc1S(=O)(=O)NCCNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1.
What is the InChIKey of 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide?
The InChIKey is SKPCBOVBONTYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O3S/c26-16-9-11-17(12-10-16)31-25-32-23(21-24(33-25)34(15-29-21)18-5-1-2-6-18)28-13-14-30-38(36,37)20-8-4-3-7-19(20)22(27)35/h3-4,7-8,15-18,30H,1-2,5-6,9-14,26H2,(H2,27,35)(H2,28,31,32,33).
What are the key properties of 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide?
2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide has a molecular weight of 541.68 g/mol, XLogP of 2.11, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide is sourced from PubChem (CID 154490062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).