1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C90H89N21O13S6 — CID 160869194

IUPAC1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.CC(=O)c1cscc1-n1ccc(-c2cnn3c(N)c(C(C)=O)c(C4CCS(=O)(=O)CC4)nc23)c1
InChIInChI=1S/C23H22N6O3S.C23H23N5O4S2.C23H23N5O3S.C21H21N5O3S2/c1-14(30)19-20(15-7-9-33(31,32)10-8-15)28-23-18(13-27-29(23)21(19)24)17-11-25-22(26-12-17)16-5-3-2-4-6-16;1-13(29)18-11-33-12-19(18)27-6-3-16(10-27)17-9-25-28-22(24)20(14(2)30)21(26-23(17)28)15-4-7-34(31,32)8-5-15;1-13-3-4-19-16(9-13)10-17(11-25-19)18-12-26-28-22(24)20(14(2)29)21(27-23(18)28)15-5-7-32(30,31)8-6-15;1-13(27)18-19(14-4-8-31(28,29)9-5-14)24-21-17(10-23-26(21)20(18)22)15-2-6-25(11-15)16-3-7-30-12-16/h2-6,11-13,15H,7-10,24H2,1H3;3,6,9-12,15H,4-5,7-8,24H2,1-2H3;3-4,9-12,15H,5-8,24H2,1-2H3;2-3,6-7,10-12,14H,4-5,8-9,22H2,1H3
InChIKeySLNODPYOKGZFLZ-UHFFFAOYSA-N
MW1865.24 g/mol
LogP13.11
Rot. Bonds16

About 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 160869194) has the molecular formula C90H89N21O13S6 and a molecular weight of 1865.24 g/mol. Its IUPAC name is 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID160869194
Molecular FormulaC90H89N21O13S6
Molecular Weight1865.24 g/mol
Exact Mass1863.53
IUPAC Name1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.CC(=O)c1cscc1-n1ccc(-c2cnn3c(N)c(C(C)=O)c(C4CCS(=O)(=O)CC4)nc23)c1
InChIInChI=1S/C23H22N6O3S.C23H23N5O4S2.C23H23N5O3S.C21H21N5O3S2/c1-14(30)19-20(15-7-9-33(31,32)10-8-15)28-23-18(13-27-29(23)21(19)24)17-11-25-22(26-12-17)16-5-3-2-4-6-16;1-13(29)18-11-33-12-19(18)27-6-3-16(10-27)17-9-25-28-22(24)20(14(2)30)21(26-23(17)28)15-4-7-34(31,32)8-5-15;1-13-3-4-19-16(9-13)10-17(11-25-19)18-12-26-28-22(24)20(14(2)29)21(27-23(18)28)15-5-7-32(30,31)8-6-15;1-13(27)18-19(14-4-8-31(28,29)9-5-14)24-21-17(10-23-26(21)20(18)22)15-2-6-25(11-15)16-3-7-30-12-16/h2-6,11-13,15H,7-10,24H2,1H3;3,6,9-12,15H,4-5,7-8,24H2,1-2H3;3-4,9-12,15H,5-8,24H2,1-2H3;2-3,6-7,10-12,14H,4-5,8-9,22H2,1H3
InChIKeySLNODPYOKGZFLZ-UHFFFAOYSA-N
XLogP13.11
TPSA495.28 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.24
LogP ≤ 513.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Analyze 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Related Compounds

6-[[6-(5-Chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylsulfonylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone;6-[[6-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 157207518
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;3-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;6-[difluoro-(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;(1,1-dioxo-1,4-thiazinan-4-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline
CID 158095261
6-[[6-(1-Benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;(4-methylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
CID 158591390
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[difluoro-(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline;(4-methylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;(4-propan-2-ylpiperazin-1-yl)-[5-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]methanone;3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]quinoline;6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
CID 160463792
1-[7-Amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157134647
4-[6-Acetyl-7-amino-3-[1-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide
CID 157265553
2,3-dimethylpyrido[2,3-d]pyrimidin-4-one;1,2-di(propan-2-yl)benzimidazole;1,2-di(propan-2-yl)indolizine;2,3-di(propan-2-yl)isoquinolin-1-one;2,3-di(propan-2-yl)-1lambda6,2,4-benzothiadiazine 1,1-dioxide;2,3-di(propan-2-yl)-1H-1,8-naphthyridin-4-one;7,8-di(propan-2-yl)purine;7,8-di(propan-2-yl)-5H-purin-6-one;5,6-di(propan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-one;2,3-di(propan-2-yl)pyrido[1,2-a]pyrimidin-4-one;2,3-di(propan-2-yl)-4H-quinazoline;2,3-di(propan-2-yl)quinazolin-4-one;2,3-di(propan-2-yl)quinoline;2,3-di(propan-2-yl)quinoxaline;2,3-di(propan-2-yl)thieno[2,3-d]pyrimidin-4-one;5,6-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-one;2-phenyl-4,5-di(propan-2-yl)pyrimidine
CID 157322771
2,3-dimethylpyrido[2,3-d]pyrimidin-4-one;1,2-di(propan-2-yl)benzimidazole;1,2-di(propan-2-yl)indolizine;2,3-di(propan-2-yl)isoquinolin-1-one;2,3-di(propan-2-yl)-1lambda6,2,4-benzothiadiazine 1,1-dioxide;2,3-di(propan-2-yl)-1H-1,8-naphthyridin-4-one;7,8-di(propan-2-yl)purine;7,8-di(propan-2-yl)-5H-purin-6-one;5,6-di(propan-2-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-one;2,3-di(propan-2-yl)pyrido[1,2-a]pyrimidin-4-one;2,3-di(propan-2-yl)-4H-quinazoline;2,3-di(propan-2-yl)quinazolin-4-one;2,3-di(propan-2-yl)quinoline;2,3-di(propan-2-yl)quinoxaline;2,3-di(propan-2-yl)thieno[2,3-d]pyrimidin-4-one;5,6-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-one;methane;2-methyl-4,5-di(propan-2-yl)pyrimidine
CID 157366154
1-[7-Amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 157601042
2-(2-Amino-5-phenylphenyl)-1-[8-cyclopentyl-7-[2-methoxyethyl(methyl)amino]quinolin-3-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazol-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-cyclopropyl-1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[8-cyclopropyl-7-(4-methylpiperazin-1-yl)quinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-cyclopropyl-1-(2-morpholin-4-ylethyl)indol-5-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(8-cyclopropyl-2-piperazin-1-ylquinolin-6-yl)ethanone
CID 157661799
1-[6-(2-ethylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;1-[6-(5-methyl-2H-pyrrol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(4-methyl-1,3-thiazol-2-yl)ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-(6-pyridazin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethanone;2-(4-methyl-1,3-thiazol-2-yl)-1-(6-pyrimidin-5-yl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)ethanone
CID 157792571
1-[7-Amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(5-phenyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157818341

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 160869194) is 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.CC(=O)c1cscc1-n1ccc(-c2cnn3c(N)c(C(C)=O)c(C4CCS(=O)(=O)CC4)nc23)c1.
What is the InChIKey of 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is SLNODPYOKGZFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S.C23H23N5O4S2.C23H23N5O3S.C21H21N5O3S2/c1-14(30)19-20(15-7-9-33(31,32)10-8-15)28-23-18(13-27-29(23)21(19)24)17-11-25-22(26-12-17)16-5-3-2-4-6-16;1-13(29)18-11-33-12-19(18)27-6-3-16(10-27)17-9-25-28-22(24)20(14(2)30)21(26-23(17)28)15-4-7-34(31,32)8-5-15;1-13-3-4-19-16(9-13)10-17(11-25-19)18-12-26-28-22(24)20(14(2)29)21(27-23(18)28)15-5-7-32(30,31)8-6-15;1-13(27)18-19(14-4-8-31(28,29)9-5-14)24-21-17(10-23-26(21)20(18)22)15-2-6-25(11-15)16-3-7-30-12-16/h2-6,11-13,15H,7-10,24H2,1H3;3,6,9-12,15H,4-5,7-8,24H2,1-2H3;3-4,9-12,15H,5-8,24H2,1-2H3;2-3,6-7,10-12,14H,4-5,8-9,22H2,1H3.
What are the key properties of 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 1865.24 g/mol, XLogP of 13.11, 16 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 160869194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).