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

C40H43ClN8O3 — CID 166693627

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

8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166693627) has the molecular formula C40H43ClN8O3 and a molecular weight of 719.29 g/mol. Its IUPAC name is 8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166693627
• Molecular Formula: C40H43ClN8O3
• Molecular Weight: 719.29 g/mol
• Exact Mass: 718.31
• IUPAC Name: 8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: CCNc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6CCC(=O)N6)cnc5c4)c3C)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C40H43ClN8O3/c1-3-44-39-26(19-42-22-28-11-14-36(50)46-28)10-13-34(48-39)33-9-5-8-32(38(33)41)31-7-4-6-30(24(31)2)25-16-17-49-35(18-25)45-21-27(40(49)52)20-43-23-29-12-15-37(51)47-29/h4-10,13,16-18,21,28-29,42-43H,3,11-12,14-15,19-20,22-23H2,1-2H3,(H,44,48)(H,46,50)(H,47,51)
• InChIKey: UILCZOWLEKNALC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 141.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.29
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166693627) is 8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(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-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is CCNc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6CCC(=O)N6)cnc5c4)c3C)c2Cl)ccc1CNCC1CCC(=O)N1.

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

The InChIKey is UILCZOWLEKNALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClN8O3/c1-3-44-39-26(19-42-22-28-11-14-36(50)46-28)10-13-34(48-39)33-9-5-8-32(38(33)41)31-7-4-6-30(24(31)2)25-16-17-49-35(18-25)45-21-27(40(49)52)20-43-23-29-12-15-37(51)47-29/h4-10,13,16-18,21,28-29,42-43H,3,11-12,14-15,19-20,22-23H2,1-2H3,(H,44,48)(H,46,50)(H,47,51).

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

8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 719.29 g/mol, XLogP of 5.22, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-chloro-3-[6-(ethylamino)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166693627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).