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

C36H34Cl2N6O3 — CID 166515716

About 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166515716) has the molecular formula C36H34Cl2N6O3 and a molecular weight of 669.61 g/mol. Its IUPAC name is 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166515716
• Molecular Formula: C36H34Cl2N6O3
• Molecular Weight: 669.61 g/mol
• Exact Mass: 668.21
• IUPAC Name: 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)ccc1C1(CN)CC1
• InChI: InChI=1S/C36H34Cl2N6O3/c1-47-34-28(36(20-39)13-14-36)9-10-29(43-34)27-7-3-6-26(33(27)38)25-5-2-4-24(32(25)37)21-12-15-44-30(16-21)41-18-22(35(44)46)17-40-19-23-8-11-31(45)42-23/h2-7,9-10,12,15-16,18,23,40H,8,11,13-14,17,19-20,39H2,1H3,(H,42,45)/t23-/m1/s1
• InChIKey: IIZSQEZKLCPNCZ-HSZRJFAPSA-N
• XLogP: 5.76
• TPSA: 123.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166515716) is 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)ccc1C1(CN)CC1.

What is the InChIKey of 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is IIZSQEZKLCPNCZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H34Cl2N6O3/c1-47-34-28(36(20-39)13-14-36)9-10-29(43-34)27-7-3-6-26(33(27)38)25-5-2-4-24(32(25)37)21-12-15-44-30(16-21)41-18-22(35(44)46)17-40-19-23-8-11-31(45)42-23/h2-7,9-10,12,15-16,18,23,40H,8,11,13-14,17,19-20,39H2,1H3,(H,42,45)/t23-/m1/s1.

What are the key properties of 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 669.61 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166515716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).