N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide

C26H32N10O4S2 — CID 139938160

IUPACN-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide
SMILESNC1CCC(Nc2nc(NS(=O)(=O)c3ncccc3NS(=O)(=O)c3ccccn3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C26H32N10O4S2/c27-17-10-12-18(13-11-17)31-26-32-23(22-24(33-26)36(16-30-22)19-6-1-2-7-19)35-42(39,40)25-20(8-5-15-29-25)34-41(37,38)21-9-3-4-14-28-21/h3-5,8-9,14-19,34H,1-2,6-7,10-13,27H2,(H2,31,32,33,35)
InChIKeyZNSJQELBMJVEEI-UHFFFAOYSA-N
MW612.74 g/mol
LogP3.01
Rot. Bonds9

About N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide

N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide (PubChem CID 139938160) has the molecular formula C26H32N10O4S2 and a molecular weight of 612.74 g/mol. Its IUPAC name is N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide
PubChem CID139938160
Molecular FormulaC26H32N10O4S2
Molecular Weight612.74 g/mol
Exact Mass612.20
IUPAC NameN-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide
SMILESNC1CCC(Nc2nc(NS(=O)(=O)c3ncccc3NS(=O)(=O)c3ccccn3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C26H32N10O4S2/c27-17-10-12-18(13-11-17)31-26-32-23(22-24(33-26)36(16-30-22)19-6-1-2-7-19)35-42(39,40)25-20(8-5-15-29-25)34-41(37,38)21-9-3-4-14-28-21/h3-5,8-9,14-19,34H,1-2,6-7,10-13,27H2,(H2,31,32,33,35)
InChIKeyZNSJQELBMJVEEI-UHFFFAOYSA-N
XLogP3.01
TPSA199.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

acetonitrile;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-phenylpurine-2,6-diamine
CID 69349660
2-[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethylsulfamoyl]benzamide
CID 154490062
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325
[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-(4-bromophenyl)sulfonylpiperidin-4-yl]-9-cyclohexylpurine-2,6-diamine;dihydrochloride
CID 157120116
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-[(1R)-1-phenylethyl]carbamate;dihydrochloride
CID 69020517
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride
CID 10211136
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
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 N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide?
The IUPAC name of N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide (CID 139938160) is N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide.
What is the SMILES notation for N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide?
The canonical SMILES for N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide is NC1CCC(Nc2nc(NS(=O)(=O)c3ncccc3NS(=O)(=O)c3ccccn3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide?
The InChIKey is ZNSJQELBMJVEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O4S2/c27-17-10-12-18(13-11-17)31-26-32-23(22-24(33-26)36(16-30-22)19-6-1-2-7-19)35-42(39,40)25-20(8-5-15-29-25)34-41(37,38)21-9-3-4-14-28-21/h3-5,8-9,14-19,34H,1-2,6-7,10-13,27H2,(H2,31,32,33,35).
What are the key properties of N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide?
N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide has a molecular weight of 612.74 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]-3-(pyridin-2-ylsulfonylamino)pyridine-2-sulfonamide is sourced from PubChem (CID 139938160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).