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

C38H38Cl2N6O4 — CID 166516567

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

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166516567) has the molecular formula C38H38Cl2N6O4 and a molecular weight of 713.67 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166516567
• Molecular Formula: C38H38Cl2N6O4
• Molecular Weight: 713.67 g/mol
• Exact Mass: 712.23
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)cc(CNC6CC(C)(O)C6)nc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H38Cl2N6O4/c1-38(49)17-26(18-38)42-21-25-16-34(48)46-14-13-22(15-32(46)43-25)27-5-3-6-28(35(27)39)29-7-4-8-30(36(29)40)31-11-9-23(37(45-31)50-2)19-41-20-24-10-12-33(47)44-24/h3-9,11,13-16,24,26,41-42,49H,10,12,17-21H2,1-2H3,(H,44,47)/t24-,26?,38?/m0/s1
• InChIKey: ZASDFTVHPVINIT-DTXXYBAQSA-N
• XLogP: 5.78
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166516567) is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

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

The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)cc(CNC6CC(C)(O)C6)nc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is ZASDFTVHPVINIT-DTXXYBAQSA-N. The full InChI is InChI=1S/C38H38Cl2N6O4/c1-38(49)17-26(18-38)42-21-25-16-34(48)46-14-13-22(15-32(46)43-25)27-5-3-6-28(35(27)39)29-7-4-8-30(36(29)40)31-11-9-23(37(45-31)50-2)19-41-20-24-10-12-33(47)44-24/h3-9,11,13-16,24,26,41-42,49H,10,12,17-21H2,1-2H3,(H,44,47)/t24-,26?,38?/m0/s1.

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

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 713.67 g/mol, XLogP of 5.78, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166516567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).