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

C37H38Cl2N6O4 — CID 166516536

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

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 166516536) has the molecular formula C37H38Cl2N6O4 and a molecular weight of 701.66 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166516536
• Molecular Formula: C37H38Cl2N6O4
• Molecular Weight: 701.66 g/mol
• Exact Mass: 700.23
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C)c(CNC[C@H](C)O)nc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C37H38Cl2N6O4/c1-21(46)17-40-20-31-22(2)37(48)45-15-14-23(16-32(45)43-31)26-6-4-7-27(34(26)38)28-8-5-9-29(35(28)39)30-12-10-24(36(44-30)49-3)18-41-19-25-11-13-33(47)42-25/h4-10,12,14-16,21,25,40-41,46H,11,13,17-20H2,1-3H3,(H,42,47)/t21-,25+/m0/s1
• InChIKey: RCTAKZBAHUTUQX-SQJMNOBHSA-N
• XLogP: 5.55
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.66
LogP ≤ 5	5.55
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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one (CID 166516536) is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one.

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

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

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

The InChIKey is RCTAKZBAHUTUQX-SQJMNOBHSA-N. The full InChI is InChI=1S/C37H38Cl2N6O4/c1-21(46)17-40-20-31-22(2)37(48)45-15-14-23(16-32(45)43-31)26-6-4-7-27(34(26)38)28-8-5-9-29(35(28)39)30-12-10-24(36(44-30)49-3)18-41-19-25-11-13-33(47)42-25/h4-10,12,14-16,21,25,40-41,46H,11,13,17-20H2,1-3H3,(H,42,47)/t21-,25+/m0/s1.

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

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 701.66 g/mol, XLogP of 5.55, 12 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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166516536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).