2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid

C25H27F2N9O3 — CID 118164205

About 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 118164205) has the molecular formula C25H27F2N9O3 and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
• PubChem CID: 118164205
• Molecular Formula: C25H27F2N9O3
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
• SMILES: N#CCC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CCN(CC(=O)O)CC3)c2F)C1
• InChI: InChI=1S/C25H27F2N9O3/c26-16-3-4-19-29-12-18(36(19)13-16)23-31-24(30-17-2-1-7-35(14-17)20(37)5-6-28)22(27)25(32-23)34-10-8-33(9-11-34)15-21(38)39/h3-4,12-13,17H,1-2,5,7-11,14-15H2,(H,38,39)(H,30,31,32)
• InChIKey: NRQVOPUMIJBHMU-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 142.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid (CID 118164205) is 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid is N#CCC(=O)N1CCCC(Nc2nc(-c3cnc4ccc(F)cn34)nc(N3CCN(CC(=O)O)CC3)c2F)C1.

What is the InChIKey of 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?

The InChIKey is NRQVOPUMIJBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O3/c26-16-3-4-19-29-12-18(36(19)13-16)23-31-24(30-17-2-1-7-35(14-17)20(37)5-6-28)22(27)25(32-23)34-10-8-33(9-11-34)15-21(38)39/h3-4,12-13,17H,1-2,5,7-11,14-15H2,(H,38,39)(H,30,31,32).

What are the key properties of 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid?

2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 539.55 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 118164205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).