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

C35H32Cl2N6O5 — CID 166693289

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

2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid (PubChem CID 166693289) has the molecular formula C35H32Cl2N6O5 and a molecular weight of 687.58 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid
• PubChem CID: 166693289
• Molecular Formula: C35H32Cl2N6O5
• Molecular Weight: 687.58 g/mol
• Exact Mass: 686.18
• IUPAC Name: 2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)ccc1CNCC(=O)O
• InChI: InChI=1S/C35H32Cl2N6O5/c1-48-34-21(15-39-19-31(45)46)8-10-28(42-34)27-7-3-6-26(33(27)37)25-5-2-4-24(32(25)36)20-12-13-43-29(14-20)40-17-22(35(43)47)16-38-18-23-9-11-30(44)41-23/h2-8,10,12-14,17,23,38-39H,9,11,15-16,18-19H2,1H3,(H,41,44)(H,45,46)
• InChIKey: CUZGNSQSNQQEQY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 146.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid (CID 166693289) is 2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid.

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

The canonical SMILES for 2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)ccc1CNCC(=O)O.

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

The InChIKey is CUZGNSQSNQQEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N6O5/c1-48-34-21(15-39-19-31(45)46)8-10-28(42-34)27-7-3-6-26(33(27)37)25-5-2-4-24(32(25)36)20-12-13-43-29(14-20)40-17-22(35(43)47)16-38-18-23-9-11-30(44)41-23/h2-8,10,12-14,17,23,38-39H,9,11,15-16,18-19H2,1H3,(H,41,44)(H,45,46).

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

2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid has a molecular weight of 687.58 g/mol, XLogP of 4.95, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid is sourced from PubChem (CID 166693289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).