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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C119H85Br2N29O16S4 — CID 159968081

About 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159968081) has the molecular formula C119H85Br2N29O16S4 and a molecular weight of 2465.25 g/mol. Its IUPAC name is 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 159968081
• Molecular Formula: C119H85Br2N29O16S4
• Molecular Weight: 2465.25 g/mol
• Exact Mass: 2461.40
• IUPAC Name: 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC(=O)c1c(-c2ccc3c(c2)C(=O)NS3(=O)=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(-c2ccc3c(c2)C(=O)NS3(=O)=O)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N.CC(=O)c1c(-c2cncc(C(=O)O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1ccc(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)cc1.CS(=O)c1ccc(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)cc1
• InChI: InChI=1S/C26H18N6O4S.C25H18N6O3.C24H17N7O4S.C22H16BrN5O3S.C22H16BrN5O2S/c1-14(33)22-23(16-8-10-21-18(11-16)26(34)31-37(21,35)36)30-25-19(13-29-32(25)24(22)27)17-7-9-20(28-12-17)15-5-3-2-4-6-15;1-14(32)21-22(17-9-18(25(33)34)11-27-10-17)30-24-19(13-29-31(24)23(21)26)16-7-8-20(28-12-16)15-5-3-2-4-6-15;1-13(32)20-21(14-7-8-19-17(9-14)24(33)29-36(19,34)35)28-23-18(11-27-31(23)22(20)25)15-10-26-30(12-15)16-5-3-2-4-6-16;1-32(29,30)16-8-6-15(7-9-16)31-22-19(23)20(24)28-21(27-22)17(12-26-28)14-10-13-4-2-3-5-18(13)25-11-14;1-31(29)16-8-6-15(7-9-16)30-22-19(23)20(24)28-21(27-22)17(12-26-28)14-10-13-4-2-3-5-18(13)25-11-14/h2-13H,27H2,1H3,(H,31,34);2-13H,26H2,1H3,(H,33,34);2-12H,25H2,1H3,(H,29,33);2-12H,24H2,1H3;2-12H,24H2,1H3
• InChIKey: OEEQSHQDMBTTAY-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 647.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 21
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2465.25
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 159968081) is 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is CC(=O)c1c(-c2ccc3c(c2)C(=O)NS3(=O)=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(-c2ccc3c(c2)C(=O)NS3(=O)=O)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N.CC(=O)c1c(-c2cncc(C(=O)O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CS(=O)(=O)c1ccc(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)cc1.CS(=O)c1ccc(Oc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)cc1.

What is the InChIKey of 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is OEEQSHQDMBTTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O4S.C25H18N6O3.C24H17N7O4S.C22H16BrN5O3S.C22H16BrN5O2S/c1-14(33)22-23(16-8-10-21-18(11-16)26(34)31-37(21,35)36)30-25-19(13-29-32(25)24(22)27)17-7-9-20(28-12-17)15-5-3-2-4-6-15;1-14(32)21-22(17-9-18(25(33)34)11-27-10-17)30-24-19(13-29-31(24)23(21)26)16-7-8-20(28-12-16)15-5-3-2-4-6-15;1-13(32)20-21(14-7-8-19-17(9-14)24(33)29-36(19,34)35)28-23-18(11-27-31(23)22(20)25)15-10-26-30(12-15)16-5-3-2-4-6-16;1-32(29,30)16-8-6-15(7-9-16)31-22-19(23)20(24)28-21(27-22)17(12-26-28)14-10-13-4-2-3-5-18(13)25-11-14;1-31(29)16-8-6-15(7-9-16)30-22-19(23)20(24)28-21(27-22)17(12-26-28)14-10-13-4-2-3-5-18(13)25-11-14/h2-13H,27H2,1H3,(H,31,34);2-13H,26H2,1H3,(H,33,34);2-12H,25H2,1H3,(H,29,33);2-12H,24H2,1H3;2-12H,24H2,1H3.

What are the key properties of 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2465.25 g/mol, XLogP of 19.12, 21 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 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;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1,1-dioxo-1,2-benzothiazol-3-one;5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyridine-3-carboxylic acid;6-bromo-5-(4-methylsulfinylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonylphenoxy)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159968081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).