4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

C100H73BrN22O12S — CID 161493692

About 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 161493692) has the molecular formula C100H73BrN22O12S and a molecular weight of 1886.80 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 161493692
• Molecular Formula: C100H73BrN22O12S
• Molecular Weight: 1886.80 g/mol
• Exact Mass: 1884.47
• IUPAC Name: 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC(=O)c1c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(Oc2ccc(C(=O)O)cc2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.CS(=O)(=O)c1ccc(Cc2nc3c(-c4ccc(-c5cccnc5)nc4)cnn3c(N)c2Br)cc1.[C-]#[N+]c1c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C26H19N5O4.C25H16N6O2.C25H19N5O4.C24H19BrN6O2S/c1-15(32)22-23(27)31-24(30-25(22)35-19-10-7-17(8-11-19)26(33)34)20(14-29-31)18-9-12-21(28-13-18)16-5-3-2-4-6-16;1-27-22-21(16-7-9-17(10-8-16)25(32)33)30-24-19(14-29-31(24)23(22)26)18-11-12-20(28-13-18)15-5-3-2-4-6-15;1-13-3-8-20-16(9-13)10-17(11-27-20)19-12-28-30-22(26)21(14(2)31)24(29-23(19)30)34-18-6-4-15(5-7-18)25(32)33;1-34(32,33)18-7-4-15(5-8-18)11-21-22(25)23(26)31-24(30-21)19(14-29-31)16-6-9-20(28-13-16)17-3-2-10-27-12-17/h2-14H,27H2,1H3,(H,33,34);2-14H,26H2,(H,32,33);3-12H,26H2,1-2H3,(H,32,33);2-10,12-14H,11,26H2,1H3
• InChIKey: WFXSFFVMGXGOKC-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 492.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.80
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 161493692) is 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC(=O)c1c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(Oc2ccc(C(=O)O)cc2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.CS(=O)(=O)c1ccc(Cc2nc3c(-c4ccc(-c5cccnc5)nc4)cnn3c(N)c2Br)cc1.[C-]#[N+]c1c(-c2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is WFXSFFVMGXGOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O4.C25H16N6O2.C25H19N5O4.C24H19BrN6O2S/c1-15(32)22-23(27)31-24(30-25(22)35-19-10-7-17(8-11-19)26(33)34)20(14-29-31)18-9-12-21(28-13-18)16-5-3-2-4-6-16;1-27-22-21(16-7-9-17(10-8-16)25(32)33)30-24-19(14-29-31(24)23(22)26)18-11-12-20(28-13-18)15-5-3-2-4-6-15;1-13-3-8-20-16(9-13)10-17(11-27-20)19-12-28-30-22(26)21(14(2)31)24(29-23(19)30)34-18-6-4-15(5-7-18)25(32)33;1-34(32,33)18-7-4-15(5-8-18)11-21-22(25)23(26)31-24(30-21)19(14-29-31)16-6-9-20(28-13-16)17-3-2-10-27-12-17/h2-14H,27H2,1H3,(H,33,34);2-14H,26H2,(H,32,33);3-12H,26H2,1-2H3,(H,32,33);2-10,12-14H,11,26H2,1H3.

What are the key properties of 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine?

4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1886.80 g/mol, XLogP of 18.41, 20 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-acetyl-7-amino-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;4-[7-amino-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid;6-bromo-5-[(4-methylsulfonylphenyl)methyl]-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 161493692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).