(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C28H30F2N8O2 — CID 118164215

About (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 118164215) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 118164215
• Molecular Formula: C28H30F2N8O2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.25
• IUPAC Name: (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
• SMILES: CN1CCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(N[C@@H]4CCCN(C(=O)O)C4)c3F)cc2)CC1
• InChI: InChI=1S/C28H30F2N8O2/c1-35-11-13-36(14-12-35)21-7-4-18(5-8-21)25-24(30)27(32-20-3-2-10-37(17-20)28(39)40)34-26(33-25)22-15-31-23-9-6-19(29)16-38(22)23/h4-9,15-16,20H,2-3,10-14,17H2,1H3,(H,39,40)(H,32,33,34)/t20-/m1/s1
• InChIKey: JQXQWVFWJGSJNO-HXUWFJFHSA-N
• XLogP: 4.04
• TPSA: 102.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 118164215) is (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is CN1CCN(c2ccc(-c3nc(-c4cnc5ccc(F)cn45)nc(N[C@@H]4CCCN(C(=O)O)C4)c3F)cc2)CC1.

What is the InChIKey of (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is JQXQWVFWJGSJNO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-35-11-13-36(14-12-35)21-7-4-18(5-8-21)25-24(30)27(32-20-3-2-10-37(17-20)28(39)40)34-26(33-25)22-15-31-23-9-6-19(29)16-38(22)23/h4-9,15-16,20H,2-3,10-14,17H2,1H3,(H,39,40)(H,32,33,34)/t20-/m1/s1.

What are the key properties of (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?

(3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 548.60 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 118164215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).