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

C20H26ClN7O2S — CID 23645567

IUPAC4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(Cl)cnn23)cc1
InChIInChI=1S/C20H26ClN7O2S/c1-27(2)31(29,30)16-9-7-15(8-10-16)25-19-11-18(24-14-5-3-13(22)4-6-14)26-20-17(21)12-23-28(19)20/h7-14,25H,3-6,22H2,1-2H3,(H,24,26)
InChIKeyPLDZLKXHZTZEPC-UHFFFAOYSA-N
MW464.00 g/mol
LogP3.06
Rot. Bonds6

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

4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 23645567) has the molecular formula C20H26ClN7O2S and a molecular weight of 464.00 g/mol. Its IUPAC name is 4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID23645567
Molecular FormulaC20H26ClN7O2S
Molecular Weight464.00 g/mol
Exact Mass463.16
IUPAC Name4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(Cl)cnn23)cc1
InChIInChI=1S/C20H26ClN7O2S/c1-27(2)31(29,30)16-9-7-15(8-10-16)25-19-11-18(24-14-5-3-13(22)4-6-14)26-20-17(21)12-23-28(19)20/h7-14,25H,3-6,22H2,1-2H3,(H,24,26)
InChIKeyPLDZLKXHZTZEPC-UHFFFAOYSA-N
XLogP3.06
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.00
LogP ≤ 53.06
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-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 23645567) is 4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(Cl)cnn23)cc1.
What is the InChIKey of 4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PLDZLKXHZTZEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O2S/c1-27(2)31(29,30)16-9-7-15(8-10-16)25-19-11-18(24-14-5-3-13(22)4-6-14)26-20-17(21)12-23-28(19)20/h7-14,25H,3-6,22H2,1-2H3,(H,24,26).
What are the key properties of 4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 464.00 g/mol, XLogP of 3.06, 6 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-chloropyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 23645567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).