4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

C47H52Br2N12O4S2 — CID 158004778

IUPAC4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.CN(C)CCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C25H29BrN6O2S.C22H23BrN6O2S/c1-25(2,17-31(3)4)16-28-35(33,34)20-12-10-19(11-13-20)29-23-14-22(18-8-6-5-7-9-18)30-24-21(26)15-27-32(23)24;1-28(2)13-12-25-32(30,31)18-10-8-17(9-11-18)26-21-14-20(16-6-4-3-5-7-16)27-22-19(23)15-24-29(21)22/h5-15,28-29H,16-17H2,1-4H3;3-11,14-15,25-26H,12-13H2,1-2H3
InChIKeyFEDRWUGGGBKWQK-UHFFFAOYSA-N
MW1072.95 g/mol
LogP8.51
Rot. Bonds17

About 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 158004778) has the molecular formula C47H52Br2N12O4S2 and a molecular weight of 1072.95 g/mol. Its IUPAC name is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID158004778
Molecular FormulaC47H52Br2N12O4S2
Molecular Weight1072.95 g/mol
Exact Mass1070.20
IUPAC Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.CN(C)CCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C25H29BrN6O2S.C22H23BrN6O2S/c1-25(2,17-31(3)4)16-28-35(33,34)20-12-10-19(11-13-20)29-23-14-22(18-8-6-5-7-9-18)30-24-21(26)15-27-32(23)24;1-28(2)13-12-25-32(30,31)18-10-8-17(9-11-18)26-21-14-20(16-6-4-3-5-7-16)27-22-19(23)15-24-29(21)22/h5-15,28-29H,16-17H2,1-4H3;3-11,14-15,25-26H,12-13H2,1-2H3
InChIKeyFEDRWUGGGBKWQK-UHFFFAOYSA-N
XLogP8.51
TPSA183.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.95
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[[4-(3-Ethylpyrazolo[3,4-b]pyridin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 70691239
FLT3 inhibitor 34f
CID 169422741
6-N-(4-aminocyclohexyl)-3-(4-fluorophenyl)-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
CID 172441917
5-N-(6-amino-3-pyridinyl)-3-(cyclohexen-1-yl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 172446056
5-N-(5-amino-2-pyridinyl)-3-(cyclohexen-1-yl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 172447510
6-N-(4-aminocyclohexyl)-3-cyclohexyl-8-N-(4-pyrrolidin-1-ylsulfonylphenyl)imidazo[1,2-b]pyridazine-6,8-diamine
CID 172452792
5-N-(4-aminocyclohexyl)-3-(cyclohexen-1-yl)-7-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 172454622
3-[6-[(4-aminocyclohexyl)amino]-8-(4-pyrrolidin-1-ylsulfonylanilino)imidazo[1,2-b]pyridazin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 172466882
4-[[[3-Bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
CID 21066313
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-methylbenzenesulfonamide
CID 21066330
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 21066332
3-bromo-5-[1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066457

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 158004778) is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.CN(C)CCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is FEDRWUGGGBKWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN6O2S.C22H23BrN6O2S/c1-25(2,17-31(3)4)16-28-35(33,34)20-12-10-19(11-13-20)29-23-14-22(18-8-6-5-7-9-18)30-24-21(26)15-27-32(23)24;1-28(2)13-12-25-32(30,31)18-10-8-17(9-11-18)26-21-14-20(16-6-4-3-5-7-16)27-22-19(23)15-24-29(21)22/h5-15,28-29H,16-17H2,1-4H3;3-11,14-15,25-26H,12-13H2,1-2H3.
What are the key properties of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 1072.95 g/mol, XLogP of 8.51, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzenesulfonamide;4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 158004778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).