4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide

C20H25BrClN7O2S — CID 23645574

IUPAC4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(Br)cnn23)cc1Cl
InChIInChI=1S/C20H25BrClN7O2S/c1-28(2)32(30,31)17-8-7-14(9-16(17)22)26-19-10-18(25-13-5-3-12(23)4-6-13)27-20-15(21)11-24-29(19)20/h7-13,26H,3-6,23H2,1-2H3,(H,25,27)
InChIKeyKISZMOFCHHISIV-UHFFFAOYSA-N
MW542.89 g/mol
LogP3.82
Rot. Bonds6

About 4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide

4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide (PubChem CID 23645574) has the molecular formula C20H25BrClN7O2S and a molecular weight of 542.89 g/mol. Its IUPAC name is 4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide
PubChem CID23645574
Molecular FormulaC20H25BrClN7O2S
Molecular Weight542.89 g/mol
Exact Mass541.07
IUPAC Name4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(Br)cnn23)cc1Cl
InChIInChI=1S/C20H25BrClN7O2S/c1-28(2)32(30,31)17-8-7-14(9-16(17)22)26-19-10-18(25-13-5-3-12(23)4-6-13)27-20-15(21)11-24-29(19)20/h7-13,26H,3-6,23H2,1-2H3,(H,25,27)
InChIKeyKISZMOFCHHISIV-UHFFFAOYSA-N
XLogP3.82
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.89
LogP ≤ 53.82
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-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide (CID 23645574) is 4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(Br)cnn23)cc1Cl.
What is the InChIKey of 4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide?
The InChIKey is KISZMOFCHHISIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrClN7O2S/c1-28(2)32(30,31)17-8-7-14(9-16(17)22)26-19-10-18(25-13-5-3-12(23)4-6-13)27-20-15(21)11-24-29(19)20/h7-13,26H,3-6,23H2,1-2H3,(H,25,27).
What are the key properties of 4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide?
4-[[5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide has a molecular weight of 542.89 g/mol, XLogP of 3.82, 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-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-chloro-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 23645574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).