2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C97H91Br3F2N24O8 — CID 158800341

About 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 158800341) has the molecular formula C97H91Br3F2N24O8 and a molecular weight of 1998.66 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 158800341
• Molecular Formula: C97H91Br3F2N24O8
• Molecular Weight: 1998.66 g/mol
• Exact Mass: 1994.50
• IUPAC Name: 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(-c2cnn(CCO)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cc1cc(-c2cnn3c(N)c(Br)c(C4CCC(C(F)C(=O)O)CC4)nc23)cnc1-c1ccccc1.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccnnc4)nc3)cnn12.Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn12
• InChI: InChI=1S/C26H25BrFN5O2.C24H24BrN5O2.C24H21N7O2.C23H21BrFN7O2/c1-14-11-18(12-30-22(14)16-5-3-2-4-6-16)19-13-31-33-24(29)20(27)23(32-25(19)33)17-9-7-15(8-10-17)21(28)26(34)35;25-21-22(16-8-6-15(7-9-16)12-20(31)32)28-24-19(13-27-30(24)23(21)26)17-10-11-29(14-17)18-4-2-1-3-5-18;1-15(33)21-22(18-12-27-30(14-18)9-10-32)29-24-19(13-28-31(24)23(21)25)17-7-8-20(26-11-17)16-5-3-2-4-6-16;24-18-20(13-3-1-12(2-4-13)19(25)23(33)34)31-22-16(11-30-32(22)21(18)26)14-5-6-17(27-9-14)15-7-8-28-29-10-15/h2-6,11-13,15,17,21H,7-10,29H2,1H3,(H,34,35);1-5,10-11,13-16H,6-9,12,26H2,(H,31,32);2-8,11-14,32H,9-10,25H2,1H3;5-13,19H,1-4,26H2,(H,33,34)
• InChIKey: ITKCJPACVXAQSS-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 461.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.66
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 158800341) is 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(-c2cnn(CCO)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cc1cc(-c2cnn3c(N)c(Br)c(C4CCC(C(F)C(=O)O)CC4)nc23)cnc1-c1ccccc1.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccnnc4)nc3)cnn12.Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn12.

What is the InChIKey of 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is ITKCJPACVXAQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFN5O2.C24H24BrN5O2.C24H21N7O2.C23H21BrFN7O2/c1-14-11-18(12-30-22(14)16-5-3-2-4-6-16)19-13-31-33-24(29)20(27)23(32-25(19)33)17-9-7-15(8-10-17)21(28)26(34)35;25-21-22(16-8-6-15(7-9-16)12-20(31)32)28-24-19(13-27-30(24)23(21)26)17-10-11-29(14-17)18-4-2-1-3-5-18;1-15(33)21-22(18-12-27-30(14-18)9-10-32)29-24-19(13-28-31(24)23(21)25)17-7-8-20(26-11-17)16-5-3-2-4-6-16;24-18-20(13-3-1-12(2-4-13)19(25)23(33)34)31-22-16(11-30-32(22)21(18)26)14-5-6-17(27-9-14)15-7-8-28-29-10-15/h2-6,11-13,15,17,21H,7-10,29H2,1H3,(H,34,35);1-5,10-11,13-16H,6-9,12,26H2,(H,31,32);2-8,11-14,32H,9-10,25H2,1H3;5-13,19H,1-4,26H2,(H,33,34).

What are the key properties of 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 1998.66 g/mol, XLogP of 18.48, 21 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-amino-6-bromo-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridazin-4-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 158800341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).