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

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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).