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

C21H29N7O4S2 — CID 58938326

IUPAC4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(S(C)(=O)=O)cnn23)cc1
InChIInChI=1S/C21H29N7O4S2/c1-27(2)34(31,32)17-10-8-16(9-11-17)25-20-12-19(24-15-6-4-14(22)5-7-15)26-21-18(33(3,29)30)13-23-28(20)21/h8-15,25H,4-7,22H2,1-3H3,(H,24,26)
InChIKeyLBHWEKYUIBCWFU-UHFFFAOYSA-N
MW507.64 g/mol
LogP1.81
Rot. Bonds7

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

4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 58938326) has the molecular formula C21H29N7O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID58938326
Molecular FormulaC21H29N7O4S2
Molecular Weight507.64 g/mol
Exact Mass507.17
IUPAC Name4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(S(C)(=O)=O)cnn23)cc1
InChIInChI=1S/C21H29N7O4S2/c1-27(2)34(31,32)17-10-8-16(9-11-17)25-20-12-19(24-15-6-4-14(22)5-7-15)26-21-18(33(3,29)30)13-23-28(20)21/h8-15,25H,4-7,22H2,1-3H3,(H,24,26)
InChIKeyLBHWEKYUIBCWFU-UHFFFAOYSA-N
XLogP1.81
TPSA151.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 58938326) is 4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3c(S(C)(=O)=O)cnn23)cc1.
What is the InChIKey of 4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LBHWEKYUIBCWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O4S2/c1-27(2)34(31,32)17-10-8-16(9-11-17)25-20-12-19(24-15-6-4-14(22)5-7-15)26-21-18(33(3,29)30)13-23-28(20)21/h8-15,25H,4-7,22H2,1-3H3,(H,24,26).
What are the key properties of 4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 507.64 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-aminocyclohexyl)amino]-3-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 58938326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).