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

C36H33Cl2N7O4 — CID 166692707

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

2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]prop-2-enamide (PubChem CID 166692707) has the molecular formula C36H33Cl2N7O4 and a molecular weight of 698.61 g/mol. Its IUPAC name is 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]prop-2-enamide
• PubChem CID: 166692707
• Molecular Formula: C36H33Cl2N7O4
• Molecular Weight: 698.61 g/mol
• Exact Mass: 697.20
• IUPAC Name: 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]prop-2-enamide
• SMILES: C=C(NCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)c3Cl)ccn2c1=O)C(N)=O
• InChI: InChI=1S/C36H33Cl2N7O4/c1-20(34(39)47)41-17-23-18-42-30-15-21(13-14-45(30)36(23)48)25-5-3-6-26(32(25)37)27-7-4-8-28(33(27)38)29-11-9-22(35(44-29)49-2)16-40-19-24-10-12-31(46)43-24/h3-9,11,13-15,18,24,40-41H,1,10,12,16-17,19H2,2H3,(H2,39,47)(H,43,46)/t24-/m0/s1
• InChIKey: SAUCBFIQWHZVJY-DEOSSOPVSA-N
• XLogP: 4.86
• TPSA: 152.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]prop-2-enamide (CID 166692707) is 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]prop-2-enamide.

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

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

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

The InChIKey is SAUCBFIQWHZVJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H33Cl2N7O4/c1-20(34(39)47)41-17-23-18-42-30-15-21(13-14-45(30)36(23)48)25-5-3-6-26(32(25)37)27-7-4-8-28(33(27)38)29-11-9-22(35(44-29)49-2)16-40-19-24-10-12-31(46)43-24/h3-9,11,13-15,18,24,40-41H,1,10,12,16-17,19H2,2H3,(H2,39,47)(H,43,46)/t24-/m0/s1.

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

2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]prop-2-enamide has a molecular weight of 698.61 g/mol, XLogP of 4.86, 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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]prop-2-enamide is sourced from PubChem (CID 166692707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).