4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C90H85Br4N23O7S — CID 158493212

About 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158493212) has the molecular formula C90H85Br4N23O7S and a molecular weight of 1952.51 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158493212
• Molecular Formula: C90H85Br4N23O7S
• Molecular Weight: 1952.51 g/mol
• Exact Mass: 1947.35
• IUPAC Name: 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Cn1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccncc4)nc3)cnn12.Nc1c(Br)c(N2CCCS(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C24H22BrN5O2.C23H23BrN6O2.C23H21BrN6O2.C20H19BrN6OS/c25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14;1-29-9-8-16(12-29)18-7-6-15(10-26-18)17-11-27-30-21(25)19(24)20(28-22(17)30)13-2-4-14(5-3-13)23(31)32;24-19-20(14-1-3-15(4-2-14)23(31)32)29-22-17(12-28-30(22)21(19)25)16-5-6-18(27-11-16)13-7-9-26-10-8-13;21-17-18(22)27-19(25-20(17)26-6-3-8-29(28)9-7-26)15(12-24-27)14-10-13-4-1-2-5-16(13)23-11-14/h1-5,10-13,15-16H,6-9,26H2,(H,31,32);6-14H,2-5,25H2,1H3,(H,31,32);5-12,14-15H,1-4,25H2,(H,31,32);1-2,4-5,10-12H,3,6-9,22H2
• InChIKey: HIYMUPPFZPMUMR-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 426.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1952.51
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 158493212) is 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cn1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccncc4)nc3)cnn12.Nc1c(Br)c(N2CCCS(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is HIYMUPPFZPMUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2.C23H23BrN6O2.C23H21BrN6O2.C20H19BrN6OS/c25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14;1-29-9-8-16(12-29)18-7-6-15(10-26-18)17-11-27-30-21(25)19(24)20(28-22(17)30)13-2-4-14(5-3-13)23(31)32;24-19-20(14-1-3-15(4-2-14)23(31)32)29-22-17(12-28-30(22)21(19)25)16-5-6-18(27-11-16)13-7-9-26-10-8-13;21-17-18(22)27-19(25-20(17)26-6-3-8-29(28)9-7-26)15(12-24-27)14-10-13-4-1-2-5-16(13)23-11-14/h1-5,10-13,15-16H,6-9,26H2,(H,31,32);6-14H,2-5,25H2,1H3,(H,31,32);5-12,14-15H,1-4,25H2,(H,31,32);1-2,4-5,10-12H,3,6-9,22H2.

What are the key properties of 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1952.51 g/mol, XLogP of 17.47, 14 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-6-bromo-3-[6-(1-methylpyrrol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-pyridin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;6-bromo-5-(1-oxo-1,4-thiazepan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158493212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).