(E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide

C39H41F2N7O5 — CID 166876199

About (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 166876199) has the molecular formula C39H41F2N7O5 and a molecular weight of 725.80 g/mol. Its IUPAC name is (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 166876199
• Molecular Formula: C39H41F2N7O5
• Molecular Weight: 725.80 g/mol
• Exact Mass: 725.31
• IUPAC Name: (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1cc(OC)c(F)c(-c2cc3cnc(Nc4ccc(N5CCOCC5)cn4)cc3n(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)c2=O)c1F
• InChI: InChI=1S/C39H41F2N7O5/c1-24(25-8-6-9-27(18-25)44-35(49)10-7-13-46(2)3)48-30-20-34(45-33-12-11-28(23-43-33)47-14-16-53-17-15-47)42-22-26(30)19-29(39(48)50)36-37(40)31(51-4)21-32(52-5)38(36)41/h6-12,18-24H,13-17H2,1-5H3,(H,44,49)(H,42,43,45)/b10-7+
• InChIKey: RHPHCMMNLZNDOW-JXMROGBWSA-N
• XLogP: 6.00
• TPSA: 123.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.80
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 166876199) is (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide is COc1cc(OC)c(F)c(-c2cc3cnc(Nc4ccc(N5CCOCC5)cn4)cc3n(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)c2=O)c1F.

What is the InChIKey of (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is RHPHCMMNLZNDOW-JXMROGBWSA-N. The full InChI is InChI=1S/C39H41F2N7O5/c1-24(25-8-6-9-27(18-25)44-35(49)10-7-13-46(2)3)48-30-20-34(45-33-12-11-28(23-43-33)47-14-16-53-17-15-47)42-22-26(30)19-29(39(48)50)36-37(40)31(51-4)21-32(52-5)38(36)41/h6-12,18-24H,13-17H2,1-5H3,(H,44,49)(H,42,43,45)/b10-7+.

What are the key properties of (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 725.80 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166876199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).