4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C98H87Br4ClF2N22O9 — CID 157173005

About 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 157173005) has the molecular formula C98H87Br4ClF2N22O9 and a molecular weight of 2109.98 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 157173005
• Molecular Formula: C98H87Br4ClF2N22O9
• Molecular Weight: 2109.98 g/mol
• Exact Mass: 2104.34
• IUPAC Name: 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1Cl.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc5[nH]ncc5c4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4cccc(F)c4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4cccc(F)c4)nc3)cnn12
• InChI: InChI=1S/C25H23BrClN5O3.C25H22BrN7O2.2C24H21BrFN5O2/c1-35-20-9-7-15(10-18(20)27)19-8-6-16(11-29-19)17-12-30-32-23(28)21(26)22(31-24(17)32)13-2-4-14(5-3-13)25(33)34;26-21-22(13-1-3-14(4-2-13)25(34)35)31-24-18(12-30-33(24)23(21)27)16-6-7-19(28-10-16)15-5-8-20-17(9-15)11-29-32-20;2*25-20-21(13-4-6-14(7-5-13)24(32)33)30-23-18(12-29-31(23)22(20)27)16-8-9-19(28-11-16)15-2-1-3-17(26)10-15/h6-14H,2-5,28H2,1H3,(H,33,34);5-14H,1-4,27H2,(H,29,32)(H,34,35);2*1-3,8-14H,4-7,27H2,(H,32,33)
• InChIKey: ANRNBZVVYQYWOJ-UHFFFAOYSA-N
• XLogP: 21.46
• TPSA: 463.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2109.98
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 157173005) is 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is COc1ccc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1Cl.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccc5[nH]ncc5c4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4cccc(F)c4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4cccc(F)c4)nc3)cnn12.

What is the InChIKey of 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The InChIKey is ANRNBZVVYQYWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN5O3.C25H22BrN7O2.2C24H21BrFN5O2/c1-35-20-9-7-15(10-18(20)27)19-8-6-16(11-29-19)17-12-30-32-23(28)21(26)22(31-24(17)32)13-2-4-14(5-3-13)25(33)34;26-21-22(13-1-3-14(4-2-13)25(34)35)31-24-18(12-30-33(24)23(21)27)16-6-7-19(28-10-16)15-5-8-20-17(9-15)11-29-32-20;2*25-20-21(13-4-6-14(7-5-13)24(32)33)30-23-18(12-29-31(23)22(20)27)16-8-9-19(28-11-16)15-2-1-3-17(26)10-15/h6-14H,2-5,28H2,1H3,(H,33,34);5-14H,1-4,27H2,(H,29,32)(H,34,35);2*1-3,8-14H,4-7,27H2,(H,32,33).

What are the key properties of 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 2109.98 g/mol, XLogP of 21.46, 17 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-6-bromo-3-[6-(3-chloro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;bis(4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid);4-[7-amino-6-bromo-3-[6-(1H-indazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157173005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).