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

C38H39Cl2N7O4 — CID 166692598

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

2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-N,2-dimethylpropanamide (PubChem CID 166692598) has the molecular formula C38H39Cl2N7O4 and a molecular weight of 728.68 g/mol. Its IUPAC name is 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-N,2-dimethylpropanamide
• PubChem CID: 166692598
• Molecular Formula: C38H39Cl2N7O4
• Molecular Weight: 728.68 g/mol
• Exact Mass: 727.24
• IUPAC Name: 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-N,2-dimethylpropanamide
• SMILES: CNC(=O)C(C)(C)NCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CNCC6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)ccn2c1=O
• InChI: InChI=1S/C38H39Cl2N7O4/c1-38(2,37(50)41-3)44-20-24-19-43-31-17-22(15-16-47(31)36(24)49)26-7-5-8-27(33(26)39)28-9-6-10-29(34(28)40)30-13-11-23(35(46-30)51-4)18-42-21-25-12-14-32(48)45-25/h5-11,13,15-17,19,25,42,44H,12,14,18,20-21H2,1-4H3,(H,41,50)(H,45,48)
• InChIKey: GEHBWNMWRMHNPR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.68
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-N,2-dimethylpropanamide (CID 166692598) is 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-N,2-dimethylpropanamide.

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

The canonical SMILES for 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)(C)NCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CNCC6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)ccn2c1=O.

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

The InChIKey is GEHBWNMWRMHNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2N7O4/c1-38(2,37(50)41-3)44-20-24-19-43-31-17-22(15-16-47(31)36(24)49)26-7-5-8-27(33(26)39)28-9-6-10-29(34(28)40)30-13-11-23(35(46-30)51-4)18-42-21-25-12-14-32(48)45-25/h5-11,13,15-17,19,25,42,44H,12,14,18,20-21H2,1-4H3,(H,41,50)(H,45,48).

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

2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-N,2-dimethylpropanamide has a molecular weight of 728.68 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 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 166692598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).