2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

C30H28FN9O2S — CID 163239364

About 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid

2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (PubChem CID 163239364) has the molecular formula C30H28FN9O2S and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
• PubChem CID: 163239364
• Molecular Formula: C30H28FN9O2S
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.21
• IUPAC Name: 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
• SMILES: CCc1nc2ccc(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
• InChI: InChI=1S/C30H28FN9O2S/c1-3-23-28(37(2)30-36-27(24(14-32)43-30)19-4-7-22(31)8-5-19)40-17-20(6-9-25(40)35-23)21-15-33-29(34-16-21)39-12-10-38(11-13-39)18-26(41)42/h4-9,15-17H,3,10-13,18H2,1-2H3,(H,41,42)
• InChIKey: XWOTWKAVDQPUOC-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 126.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid (CID 163239364) is 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is CCc1nc2ccc(-c3cnc(N4CCN(CC(=O)O)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.

What is the InChIKey of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?

The InChIKey is XWOTWKAVDQPUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O2S/c1-3-23-28(37(2)30-36-27(24(14-32)43-30)19-4-7-22(31)8-5-19)40-17-20(6-9-25(40)35-23)21-15-33-29(34-16-21)39-12-10-38(11-13-39)18-26(41)42/h4-9,15-17H,3,10-13,18H2,1-2H3,(H,41,42).

What are the key properties of 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid?

2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid has a molecular weight of 597.68 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 163239364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).