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

C38H38Cl2N6O4 — CID 166515763

About 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[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]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166515763) 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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[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]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166515763
• 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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H](O)C6CC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H38Cl2N6O4/c1-50-37-24(17-41-20-26-11-13-34(48)44-26)10-12-31(45-37)30-7-3-6-29(36(30)40)28-5-2-4-27(35(28)39)23-14-15-46-33(16-23)43-19-25(38(46)49)18-42-21-32(47)22-8-9-22/h2-7,10,12,14-16,19,22,26,32,41-42,47H,8-9,11,13,17-18,20-21H2,1H3,(H,44,48)/t26-,32-/m1/s1
• InChIKey: IIGYFFBNWCXANR-HVIPQOSHSA-N
• XLogP: 5.63
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	5.63
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]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[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]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166515763) is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[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]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H](O)C6CC6)cnc5c4)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]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is IIGYFFBNWCXANR-HVIPQOSHSA-N. The full InChI is InChI=1S/C38H38Cl2N6O4/c1-50-37-24(17-41-20-26-11-13-34(48)44-26)10-12-31(45-37)30-7-3-6-29(36(30)40)28-5-2-4-27(35(28)39)23-14-15-46-33(16-23)43-19-25(38(46)49)18-42-21-32(47)22-8-9-22/h2-7,10,12,14-16,19,22,26,32,41-42,47H,8-9,11,13,17-18,20-21H2,1H3,(H,44,48)/t26-,32-/m1/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]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[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]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 713.67 g/mol, XLogP of 5.63, 13 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]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166515763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).