2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid

C38H36Cl2N6O5 — CID 166515853

About 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid

2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid (PubChem CID 166515853) has the molecular formula C38H36Cl2N6O5 and a molecular weight of 727.65 g/mol. Its IUPAC name is 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid
• PubChem CID: 166515853
• Molecular Formula: C38H36Cl2N6O5
• Molecular Weight: 727.65 g/mol
• Exact Mass: 726.21
• IUPAC Name: 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC6(CC(=O)O)CC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H36Cl2N6O5/c1-51-36-23(18-41-21-25-9-11-32(47)44-25)8-10-30(45-36)29-7-3-6-28(35(29)40)27-5-2-4-26(34(27)39)22-12-15-46-31(16-22)42-19-24(37(46)50)20-43-38(13-14-38)17-33(48)49/h2-8,10,12,15-16,19,25,41,43H,9,11,13-14,17-18,20-21H2,1H3,(H,44,47)(H,48,49)/t25-/m1/s1
• InChIKey: LIUUNSOVGKPFCF-RUZDIDTESA-N
• XLogP: 5.87
• TPSA: 146.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.65
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid (CID 166515853) is 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC6(CC(=O)O)CC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid?

The InChIKey is LIUUNSOVGKPFCF-RUZDIDTESA-N. The full InChI is InChI=1S/C38H36Cl2N6O5/c1-51-36-23(18-41-21-25-9-11-32(47)44-25)8-10-30(45-36)29-7-3-6-28(35(29)40)27-5-2-4-26(34(27)39)22-12-15-46-31(16-22)42-19-24(37(46)50)20-43-38(13-14-38)17-33(48)49/h2-8,10,12,15-16,19,25,41,43H,9,11,13-14,17-18,20-21H2,1H3,(H,44,47)(H,48,49)/t25-/m1/s1.

What are the key properties of 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid?

2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid has a molecular weight of 727.65 g/mol, XLogP of 5.87, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid is sourced from PubChem (CID 166515853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).