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

C23H33N7O2S — CID 5287990

IUPAC4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@@H](N)CC3)nc12
InChIInChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17+
InChIKeyMDIWBYRNTPTYQI-CALCHBBNSA-N
MW471.63 g/mol
LogP3.53
Rot. Bonds7

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

4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 5287990) has the molecular formula C23H33N7O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID5287990
Molecular FormulaC23H33N7O2S
Molecular Weight471.63 g/mol
Exact Mass471.24
IUPAC Name4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@@H](N)CC3)nc12
InChIInChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17+
InChIKeyMDIWBYRNTPTYQI-CALCHBBNSA-N
XLogP3.53
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.53
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-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 5287990) is 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(N[C@H]3CC[C@@H](N)CC3)nc12.
What is the InChIKey of 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MDIWBYRNTPTYQI-CALCHBBNSA-N. The full InChI is InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17+.
What are the key properties of 4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[5-[(4-aminocyclohexyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 471.63 g/mol, XLogP of 3.53, 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-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 5287990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).