8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C38H37ClFN7O3 — CID 166693537

About 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166693537) has the molecular formula C38H37ClFN7O3 and a molecular weight of 694.21 g/mol. Its IUPAC name is 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166693537
• Molecular Formula: C38H37ClFN7O3
• Molecular Weight: 694.21 g/mol
• Exact Mass: 693.26
• IUPAC Name: 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1c(-c2ccn3c(=O)c(CNCC4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc(CNCC3CCC(=O)N3)c(F)n2)c1Cl
• InChI: InChI=1S/C38H37ClFN7O3/c1-22-28(23-14-15-47-33(16-23)43-19-25(38(47)50)18-42-21-27-10-13-35(49)45-27)4-2-5-29(22)30-6-3-7-31(36(30)39)32-11-8-24(37(40)46-32)17-41-20-26-9-12-34(48)44-26/h2-8,11,14-16,19,26-27,41-42H,9-10,12-13,17-18,20-21H2,1H3,(H,44,48)(H,45,49)
• InChIKey: ZKOHRRRIKWBLTN-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 129.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.21
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166693537) is 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1c(-c2ccn3c(=O)c(CNCC4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc(CNCC3CCC(=O)N3)c(F)n2)c1Cl.

What is the InChIKey of 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is ZKOHRRRIKWBLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClFN7O3/c1-22-28(23-14-15-47-33(16-23)43-19-25(38(47)50)18-42-21-27-10-13-35(49)45-27)4-2-5-29(22)30-6-3-7-31(36(30)39)32-11-8-24(37(40)46-32)17-41-20-26-9-12-34(48)44-26/h2-8,11,14-16,19,26-27,41-42H,9-10,12-13,17-18,20-21H2,1H3,(H,44,48)(H,45,49).

What are the key properties of 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 694.21 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166693537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).