2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid

C95H66Br4N22O9S3 — CID 157083376

About 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid

2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid (PubChem CID 157083376) has the molecular formula C95H66Br4N22O9S3 and a molecular weight of 2075.53 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid
• PubChem CID: 157083376
• Molecular Formula: C95H66Br4N22O9S3
• Molecular Weight: 2075.53 g/mol
• Exact Mass: 2070.13
• IUPAC Name: 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid
• SMILES: Nc1c(Br)c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(Br)c(Sc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(Sc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(Br)c(Sc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C25H18BrN5O2S.C24H17BrN6O2S.C23H15BrN6O3.C23H16BrN5O2S/c26-22-23(27)31-24(30-25(22)34-18-9-6-15(7-10-18)12-21(32)33)19(14-29-31)17-8-11-20(28-13-17)16-4-2-1-3-5-16;25-21-22(26)31-23(30-24(21)34-17-6-3-14(4-7-17)10-20(32)33)18(13-29-31)15-5-8-19(28-12-15)16-2-1-9-27-11-16;24-19-20(25)30-21(29-22(19)33-16-6-3-13(4-7-16)23(31)32)17(12-28-30)14-5-8-18(27-11-14)15-2-1-9-26-10-15;24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15/h1-11,13-14H,12,27H2,(H,32,33);1-9,11-13H,10,26H2,(H,32,33);1-12H,25H2,(H,31,32);1-8,10-12H,9,25H2,(H,30,31)
• InChIKey: ADUSOWBUWVVXNF-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 460.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2075.53
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid?

The IUPAC name of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid (CID 157083376) is 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid.

What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid?

The canonical SMILES for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid is Nc1c(Br)c(Oc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(Br)c(Sc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(Sc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(Br)c(Sc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid?

The InChIKey is ADUSOWBUWVVXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O2S.C24H17BrN6O2S.C23H15BrN6O3.C23H16BrN5O2S/c26-22-23(27)31-24(30-25(22)34-18-9-6-15(7-10-18)12-21(32)33)19(14-29-31)17-8-11-20(28-13-17)16-4-2-1-3-5-16;25-21-22(26)31-23(30-24(21)34-17-6-3-14(4-7-17)10-20(32)33)18(13-29-31)15-5-8-19(28-12-15)16-2-1-9-27-11-16;24-19-20(25)30-21(29-22(19)33-16-6-3-13(4-7-16)23(31)32)17(12-28-30)14-5-8-18(27-11-14)15-2-1-9-26-10-15;24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15/h1-11,13-14H,12,27H2,(H,32,33);1-9,11-13H,10,26H2,(H,32,33);1-12H,25H2,(H,31,32);1-8,10-12H,9,25H2,(H,30,31).

What are the key properties of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid?

2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid has a molecular weight of 2075.53 g/mol, XLogP of 20.31, 22 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxybenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 157083376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).