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

C37H36Cl2N6O4 — CID 166516152

About 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclopropyl)methylamino]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-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166516152) has the molecular formula C37H36Cl2N6O4 and a molecular weight of 699.64 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-[[(1-hydroxycyclopropyl)methylamino]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-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166516152
• Molecular Formula: C37H36Cl2N6O4
• Molecular Weight: 699.64 g/mol
• Exact Mass: 698.22
• IUPAC Name: 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6(O)CC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C37H36Cl2N6O4/c1-49-35-23(17-40-20-25-9-11-32(46)43-25)8-10-30(44-35)29-7-3-6-28(34(29)39)27-5-2-4-26(33(27)38)22-12-15-45-31(16-22)42-19-24(36(45)47)18-41-21-37(48)13-14-37/h2-8,10,12,15-16,19,25,40-41,48H,9,11,13-14,17-18,20-21H2,1H3,(H,43,46)/t25-/m1/s1
• InChIKey: RYXZYDJXPNYYEH-RUZDIDTESA-N
• XLogP: 5.39
• 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	699.64
LogP ≤ 5	5.39
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-[[(1-hydroxycyclopropyl)methylamino]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-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166516152) is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclopropyl)methylamino]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-[[(1-hydroxycyclopropyl)methylamino]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-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6(O)CC6)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-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is RYXZYDJXPNYYEH-RUZDIDTESA-N. The full InChI is InChI=1S/C37H36Cl2N6O4/c1-49-35-23(17-40-20-25-9-11-32(46)43-25)8-10-30(44-35)29-7-3-6-28(34(29)39)27-5-2-4-26(33(27)38)22-12-15-45-31(16-22)42-19-24(36(45)47)18-41-21-37(48)13-14-37/h2-8,10,12,15-16,19,25,40-41,48H,9,11,13-14,17-18,20-21H2,1H3,(H,43,46)/t25-/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-[[(1-hydroxycyclopropyl)methylamino]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-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 699.64 g/mol, XLogP of 5.39, 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]-3-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166516152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).