4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile

C26H35N9O2S — CID 20762149

IUPAC4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESCC(C)n1cnc2c(NC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C26H35N9O2S/c1-17(2)35-16-29-23-24(32-26(33-25(23)35)31-20-7-5-19(28)6-8-20)30-21-11-13-34(14-12-21)38(36,37)22-9-3-18(15-27)4-10-22/h3-4,9-10,16-17,19-21H,5-8,11-14,28H2,1-2H3,(H2,30,31,32,33)
InChIKeyRHHVNLRCFKVKSB-UHFFFAOYSA-N
MW537.69 g/mol
LogP3.23
Rot. Bonds7

About 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile

4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 20762149) has the molecular formula C26H35N9O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID20762149
Molecular FormulaC26H35N9O2S
Molecular Weight537.69 g/mol
Exact Mass537.26
IUPAC Name4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESCC(C)n1cnc2c(NC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C26H35N9O2S/c1-17(2)35-16-29-23-24(32-26(33-25(23)35)31-20-7-5-19(28)6-8-20)30-21-11-13-34(14-12-21)38(36,37)22-9-3-18(15-27)4-10-22/h3-4,9-10,16-17,19-21H,5-8,11-14,28H2,1-2H3,(H2,30,31,32,33)
InChIKeyRHHVNLRCFKVKSB-UHFFFAOYSA-N
XLogP3.23
TPSA154.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile with MolForge

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Related Compounds

2-N-(4-aminocyclohexyl)-6-N-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride
CID 157120116
2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609928
6-N-cyclopropyl-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117080255
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-(3-cyanophenyl)piperidine-1-carboxamide
CID 91464326
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate
CID 156513369
6-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 26046044
2-N-(4-aminocyclohexyl)-6-N-[[5-(furan-2-yl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 45483800
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-2-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride
CID 45483765
2-N-(4-aminocyclohexyl)-6-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-9-propan-2-ylpurine-2,6-diamine;hydrochloride
CID 45483749
2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 24682385
4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 164581640
2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 17451201

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (CID 20762149) is 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is CC(C)n1cnc2c(NC3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is RHHVNLRCFKVKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2S/c1-17(2)35-16-29-23-24(32-26(33-25(23)35)31-20-7-5-19(28)6-8-20)30-21-11-13-34(14-12-21)38(36,37)22-9-3-18(15-27)4-10-22/h3-4,9-10,16-17,19-21H,5-8,11-14,28H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 537.69 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 20762149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).