1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea

C34H27FN8O2 — CID 67160197

About 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea

1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea (PubChem CID 67160197) has the molecular formula C34H27FN8O2 and a molecular weight of 598.64 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea
• PubChem CID: 67160197
• Molecular Formula: C34H27FN8O2
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.22
• IUPAC Name: 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea
• SMILES: O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1)Nc1ccccc1F
• InChI: InChI=1S/C34H27FN8O2/c35-26-12-1-2-13-27(26)40-34(45)38-23-9-5-8-22(20-23)31-32(43-18-4-3-14-29(43)41-31)28-16-17-36-33(39-28)37-24-10-6-11-25(21-24)42-19-7-15-30(42)44/h1-6,8-14,16-18,20-21H,7,15,19H2,(H,36,37,39)(H2,38,40,45)
• InChIKey: KBUBOOFRPSKABB-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 116.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea?

The IUPAC name of 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea (CID 67160197) is 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea?

The canonical SMILES for 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1)Nc1ccccc1F.

What is the InChIKey of 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea?

The InChIKey is KBUBOOFRPSKABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN8O2/c35-26-12-1-2-13-27(26)40-34(45)38-23-9-5-8-22(20-23)31-32(43-18-4-3-14-29(43)41-31)28-16-17-36-33(39-28)37-24-10-6-11-25(21-24)42-19-7-15-30(42)44/h1-6,8-14,16-18,20-21H,7,15,19H2,(H,36,37,39)(H2,38,40,45).

What are the key properties of 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea?

1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea has a molecular weight of 598.64 g/mol, XLogP of 7.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[3-[3-[2-[3-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]urea is sourced from PubChem (CID 67160197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).