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

C115H76Br5N27O11S4 — CID 158259960

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

4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;bis(4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylbenzoic acid) (PubChem CID 158259960) has the molecular formula C115H76Br5N27O11S4 and a molecular weight of 2539.84 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;bis(4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylbenzoic acid).

Molecular Properties

• Compound Name: 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;bis(4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylbenzoic acid)
• PubChem CID: 158259960
• Molecular Formula: C115H76Br5N27O11S4
• Molecular Weight: 2539.84 g/mol
• Exact Mass: 2533.10
• IUPAC Name: 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;bis(4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylbenzoic acid)
• SMILES: Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(Br)c(Sc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(Sc2ccc(C(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(Br)c(Sc2ccc(C(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(Sc2ccc(C(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C24H17BrN6O3.C24H16BrN5O2S.C23H15BrN6O2S.2C22H14BrN5O2S/c25-21-22(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;25-20-21(26)30-22(29-23(20)33-17-9-6-15(7-10-17)24(31)32)18(13-28-30)16-8-11-19(27-12-16)14-4-2-1-3-5-14;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;2*23-18-19(24)28-20(27-21(18)31-15-7-5-12(6-8-15)22(29)30)16(11-26-28)14-9-13-3-1-2-4-17(13)25-10-14/h1-9,11-13H,10,26H2,(H,32,33);1-13H,26H2,(H,31,32);1-12H,25H2,(H,31,32);2*1-11H,24H2,(H,29,30)
• InChIKey: GHTKOUJKBIJPSW-UHFFFAOYSA-N
• XLogP: 25.59
• TPSA: 567.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2539.84
LogP ≤ 5	25.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

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

The IUPAC name of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;bis(4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylbenzoic acid) (CID 158259960) is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;bis(4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylbenzoic acid).

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

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

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

The InChIKey is GHTKOUJKBIJPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN6O3.C24H16BrN5O2S.C23H15BrN6O2S.2C22H14BrN5O2S/c25-21-22(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;25-20-21(26)30-22(29-23(20)33-17-9-6-15(7-10-17)24(31)32)18(13-28-30)16-8-11-19(27-12-16)14-4-2-1-3-5-14;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;2*23-18-19(24)28-20(27-21(18)31-15-7-5-12(6-8-15)22(29)30)16(11-26-28)14-9-13-3-1-2-4-17(13)25-10-14/h1-9,11-13H,10,26H2,(H,32,33);1-13H,26H2,(H,31,32);1-12H,25H2,(H,31,32);2*1-11H,24H2,(H,29,30).

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

4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;bis(4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylbenzoic acid) has a molecular weight of 2539.84 g/mol, XLogP of 25.59, 24 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylbenzoic acid;bis(4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)sulfanylbenzoic acid) is sourced from PubChem (CID 158259960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).