4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

C25H35N7O2S — CID 23645566

IUPAC4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(C4CCCC4)cnn23)cc1
InChIInChI=1S/C25H35N7O2S/c1-31(2)35(33,34)21-13-11-20(12-14-21)29-24-15-23(28-19-9-7-18(26)8-10-19)30-25-22(16-27-32(24)25)17-5-3-4-6-17/h11-19,29H,3-10,26H2,1-2H3,(H,28,30)
InChIKeyOFKPBSZSSNDQJL-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.06
Rot. Bonds7

About 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 23645566) has the molecular formula C25H35N7O2S and a molecular weight of 497.67 g/mol. Its IUPAC name is 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID23645566
Molecular FormulaC25H35N7O2S
Molecular Weight497.67 g/mol
Exact Mass497.26
IUPAC Name4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(C4CCCC4)cnn23)cc1
InChIInChI=1S/C25H35N7O2S/c1-31(2)35(33,34)21-13-11-20(12-14-21)29-24-15-23(28-19-9-7-18(26)8-10-19)30-25-22(16-27-32(24)25)17-5-3-4-6-17/h11-19,29H,3-10,26H2,1-2H3,(H,28,30)
InChIKeyOFKPBSZSSNDQJL-UHFFFAOYSA-N
XLogP4.06
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 23645566) is 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(C4CCCC4)cnn23)cc1.
What is the InChIKey of 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is OFKPBSZSSNDQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2S/c1-31(2)35(33,34)21-13-11-20(12-14-21)29-24-15-23(28-19-9-7-18(26)8-10-19)30-25-22(16-27-32(24)25)17-5-3-4-6-17/h11-19,29H,3-10,26H2,1-2H3,(H,28,30).
What are the key properties of 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 497.67 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 23645566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).