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

C38H37Cl2N7O3 — CID 166692833

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

8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166692833) has the molecular formula C38H37Cl2N7O3 and a molecular weight of 710.67 g/mol. Its IUPAC name is 8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166692833
• Molecular Formula: C38H37Cl2N7O3
• Molecular Weight: 710.67 g/mol
• Exact Mass: 709.23
• IUPAC Name: 8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1c(-c2ccn3c(=O)c(CNC[C@@H]4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc(CN(C)[C@H]3CCC(=O)N3)c(Cl)n2)c1Cl
• InChI: InChI=1S/C38H37Cl2N7O3/c1-22-27(23-15-16-47-33(17-23)42-19-25(38(47)50)18-41-20-26-10-13-34(48)43-26)5-3-6-28(22)29-7-4-8-30(36(29)39)31-11-9-24(37(40)44-31)21-46(2)32-12-14-35(49)45-32/h3-9,11,15-17,19,26,32,41H,10,12-14,18,20-21H2,1-2H3,(H,43,48)(H,45,49)/t26-,32-/m0/s1
• InChIKey: AXKQRTLOEYXVPW-IEWVHIKDSA-N
• XLogP: 5.74
• TPSA: 120.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.67
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
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-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166692833) is 8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-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-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1c(-c2ccn3c(=O)c(CNC[C@@H]4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc(CN(C)[C@H]3CCC(=O)N3)c(Cl)n2)c1Cl.

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

The InChIKey is AXKQRTLOEYXVPW-IEWVHIKDSA-N. The full InChI is InChI=1S/C38H37Cl2N7O3/c1-22-27(23-15-16-47-33(17-23)42-19-25(38(47)50)18-41-20-26-10-13-34(48)43-26)5-3-6-28(22)29-7-4-8-30(36(29)39)31-11-9-24(37(40)44-31)21-46(2)32-12-14-35(49)45-32/h3-9,11,15-17,19,26,32,41H,10,12-14,18,20-21H2,1-2H3,(H,43,48)(H,45,49)/t26-,32-/m0/s1.

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

8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 710.67 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166692833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).