(2S)-2-[[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]methyl-methylamino]-N-methylpropanamide

C38H39Cl2N7O4 — CID 166515861

About (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide

(2S)-2-[[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]methyl-methylamino]-N-methylpropanamide (PubChem CID 166515861) has the molecular formula C38H39Cl2N7O4 and a molecular weight of 728.68 g/mol. Its IUPAC name is (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide
• PubChem CID: 166515861
• Molecular Formula: C38H39Cl2N7O4
• Molecular Weight: 728.68 g/mol
• Exact Mass: 727.24
• IUPAC Name: (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide
• SMILES: CNC(=O)[C@H](C)N(C)Cc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CNC[C@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)ccn2c1=O
• InChI: InChI=1S/C38H39Cl2N7O4/c1-22(36(49)41-2)46(3)21-25-19-43-32-17-23(15-16-47(32)38(25)50)27-7-5-8-28(34(27)39)29-9-6-10-30(35(29)40)31-13-11-24(37(45-31)51-4)18-42-20-26-12-14-33(48)44-26/h5-11,13,15-17,19,22,26,42H,12,14,18,20-21H2,1-4H3,(H,41,49)(H,44,48)/t22-,26+/m0/s1
• InChIKey: KBQSMVVJSRMFMN-BKMJKUGQSA-N
• XLogP: 5.34
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• 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	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide?

The IUPAC name of (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide (CID 166515861) is (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide?

The canonical SMILES for (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide is CNC(=O)[C@H](C)N(C)Cc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CNC[C@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)ccn2c1=O.

What is the InChIKey of (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide?

The InChIKey is KBQSMVVJSRMFMN-BKMJKUGQSA-N. The full InChI is InChI=1S/C38H39Cl2N7O4/c1-22(36(49)41-2)46(3)21-25-19-43-32-17-23(15-16-47(32)38(25)50)27-7-5-8-28(34(27)39)29-9-6-10-30(35(29)40)31-13-11-24(37(45-31)51-4)18-42-20-26-12-14-33(48)44-26/h5-11,13,15-17,19,22,26,42H,12,14,18,20-21H2,1-4H3,(H,41,49)(H,44,48)/t22-,26+/m0/s1.

What are the key properties of (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide?

(2S)-2-[[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]methyl-methylamino]-N-methylpropanamide has a molecular weight of 728.68 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[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]methyl-methylamino]-N-methylpropanamide is sourced from PubChem (CID 166515861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).