1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

C120H108BrN25O13S7 — CID 157057792

IUPAC1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Nc1c(-c2ccco2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(-c2cccs2)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(-c2cccs2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(Oc4ccccc4)nc3)cnn12
InChIInChI=1S/C26H23N5O2S2.C24H21N5O3S.C24H23N5O3S.C24H21N5O2S2.C22H20BrN5O3S/c27-25-23(22-7-4-12-34-22)24(18-10-13-35(32,33)14-11-18)30-26-20(16-29-31(25)26)19-8-9-21(28-15-19)17-5-2-1-3-6-17;25-23-21(20-6-3-9-32-20)22(15-7-10-33(30,31)11-8-15)28-24-18(14-27-29(23)24)17-12-16-4-1-2-5-19(16)26-13-17;1-15(30)21-22(17-9-11-33(31,32)12-10-17)28-24-19(14-27-29(24)23(21)25)18-7-8-20(26-13-18)16-5-3-2-4-6-16;25-23-21(20-6-3-9-32-20)22(15-7-10-33(30,31)11-8-15)28-24-18(14-27-29(23)24)17-12-16-4-1-2-5-19(16)26-13-17;23-19-20(14-8-10-32(29,30)11-9-14)27-22-17(13-26-28(22)21(19)24)15-6-7-18(25-12-15)31-16-4-2-1-3-5-16/h1-9,12,15-16,18H,10-11,13-14,27H2;1-6,9,12-15H,7-8,10-11,25H2;2-8,13-14,17H,9-12,25H2,1H3;1-6,9,12-15H,7-8,10-11,25H2;1-7,12-14H,8-11,24H2
InChIKeyAAYSPOWTGSSORA-UHFFFAOYSA-N
MW2412.72 g/mol
LogP21.44
Rot. Bonds18

About 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157057792) has the molecular formula C120H108BrN25O13S7 and a molecular weight of 2412.72 g/mol. Its IUPAC name is 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID157057792
Molecular FormulaC120H108BrN25O13S7
Molecular Weight2412.72 g/mol
Exact Mass2409.58
IUPAC Name1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Nc1c(-c2ccco2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(-c2cccs2)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(-c2cccs2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(Oc4ccccc4)nc3)cnn12
InChIInChI=1S/C26H23N5O2S2.C24H21N5O3S.C24H23N5O3S.C24H21N5O2S2.C22H20BrN5O3S/c27-25-23(22-7-4-12-34-22)24(18-10-13-35(32,33)14-11-18)30-26-20(16-29-31(25)26)19-8-9-21(28-15-19)17-5-2-1-3-6-17;25-23-21(20-6-3-9-32-20)22(15-7-10-33(30,31)11-8-15)28-24-18(14-27-29(23)24)17-12-16-4-1-2-5-19(16)26-13-17;1-15(30)21-22(17-9-11-33(31,32)12-10-17)28-24-19(14-27-29(24)23(21)25)18-7-8-20(26-13-18)16-5-3-2-4-6-16;25-23-21(20-6-3-9-32-20)22(15-7-10-33(30,31)11-8-15)28-24-18(14-27-29(23)24)17-12-16-4-1-2-5-19(16)26-13-17;23-19-20(14-8-10-32(29,30)11-9-14)27-22-17(13-26-28(22)21(19)24)15-6-7-18(25-12-15)31-16-4-2-1-3-5-16/h1-9,12,15-16,18H,10-11,13-14,27H2;1-6,9,12-15H,7-8,10-11,25H2;2-8,13-14,17H,9-12,25H2,1H3;1-6,9,12-15H,7-8,10-11,25H2;1-7,12-14H,8-11,24H2
InChIKeyAAYSPOWTGSSORA-UHFFFAOYSA-N
XLogP21.44
TPSA555.64 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds18
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002412.72
LogP ≤ 521.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Analyze 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

CID 157363891
CID 157363891
CID 157614888
CID 157614888
1-(benzenesulfonyl)-5-bromo-3-(furan-3-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(furan-2-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline;4-[1-(benzenesulfonyl)-3-thiophen-3-ylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylaniline
CID 157099725
5-[6-Acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157177324
2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;1-tert-butylisoquinoline;3-tert-butylisoquinoline;4-tert-butylisoquinoline;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;2-tert-butyl-1,3,4-oxadiazole;bis(1-tert-butylphthalazine);2-tert-butylquinazoline;4-tert-butylquinazoline;2-tert-butylquinoline;3-tert-butylquinoline;4-tert-butylquinoline;4-propan-2-ylpyridine
CID 157238170
2-[4-[[7-Amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid;2-[4-[[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]phenyl]acetic acid;2-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]phenyl]acetic acid;6-bromo-5-(4-methylsulfonylphenoxy)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157368811
disodium;4-(6-acetyl-7-amino-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(2-methylfuro[2,3-b]pyridin-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-3-(3-fluoro-4-phenylphenyl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methylquinolin-3-yl)-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-(6-methylquinolin-3-yl)-5-[[[(3R)-oxolan-3-yl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;hydride
CID 157592171
4-[7-Amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;bis(4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylbenzoic acid)
CID 158259960
6-Cyclopropyl-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;6-cyclopropyl-5-(1,1-dioxothian-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-pyridin-2-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 158576584
1-[7-Amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(7-fluoro-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-(7-methoxyquinolin-3-yl)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-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 158914499
benzyl 4-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-bromo-5-(furan-2-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 159245069
1-tert-butyl-2-benzofuran;2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;1-tert-butyl-2-benzothiophene;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;1-tert-butylindole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;4-tert-butylthiadiazole;5-tert-butylthiadiazole;3-tert-butylthiophene 1,1-dioxide;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;ethane;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine
CID 159294321

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 157057792) is 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Nc1c(-c2ccco2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(-c2cccs2)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(-c2cccs2)c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(Oc4ccccc4)nc3)cnn12.
What is the InChIKey of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is AAYSPOWTGSSORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S2.C24H21N5O3S.C24H23N5O3S.C24H21N5O2S2.C22H20BrN5O3S/c27-25-23(22-7-4-12-34-22)24(18-10-13-35(32,33)14-11-18)30-26-20(16-29-31(25)26)19-8-9-21(28-15-19)17-5-2-1-3-6-17;25-23-21(20-6-3-9-32-20)22(15-7-10-33(30,31)11-8-15)28-24-18(14-27-29(23)24)17-12-16-4-1-2-5-19(16)26-13-17;1-15(30)21-22(17-9-11-33(31,32)12-10-17)28-24-19(14-27-29(24)23(21)25)18-7-8-20(26-13-18)16-5-3-2-4-6-16;25-23-21(20-6-3-9-32-20)22(15-7-10-33(30,31)11-8-15)28-24-18(14-27-29(23)24)17-12-16-4-1-2-5-19(16)26-13-17;23-19-20(14-8-10-32(29,30)11-9-14)27-22-17(13-26-28(22)21(19)24)15-6-7-18(25-12-15)31-16-4-2-1-3-5-16/h1-9,12,15-16,18H,10-11,13-14,27H2;1-6,9,12-15H,7-8,10-11,25H2;2-8,13-14,17H,9-12,25H2,1H3;1-6,9,12-15H,7-8,10-11,25H2;1-7,12-14H,8-11,24H2.
What are the key properties of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2412.72 g/mol, XLogP of 21.44, 18 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(furan-2-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-3-quinolin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157057792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).