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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C91H86Br3N23O9S — CID 157468684

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 157468684) has the molecular formula C91H86Br3N23O9S and a molecular weight of 1917.62 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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 157468684
• Molecular Formula: C91H86Br3N23O9S
• Molecular Weight: 1917.62 g/mol
• Exact Mass: 1913.42
• 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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.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
• InChI: InChI=1S/C24H22BrN5O2.C23H23BrN6O2.C23H21BrN6O2.C21H20N6O3S/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;1-13(28)18-19(22)27-20(25-21(18)26-6-8-31(29,30)9-7-26)16(12-24-27)15-10-14-4-2-3-5-17(14)23-11-15/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);2-5,10-12H,6-9,22H2,1H3
• InChIKey: BUTQJXZDBNRIRV-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 460.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1917.62
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 157468684) 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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.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.

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is BUTQJXZDBNRIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2.C23H23BrN6O2.C23H21BrN6O2.C21H20N6O3S/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;1-13(28)18-19(22)27-20(25-21(18)26-6-8-31(29,30)9-7-26)16(12-24-27)15-10-14-4-2-3-5-17(14)23-11-15/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);2-5,10-12H,6-9,22H2,1H3.

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 1917.62 g/mol, XLogP of 16.18, 15 rotatable bonds, 7 hydrogen bond donors, and 29 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;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 157468684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).