3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one

C36H41F2N7O5 — CID 153312555

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one (PubChem CID 153312555) has the molecular formula C36H41F2N7O5 and a molecular weight of 689.76 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one
• PubChem CID: 153312555
• Molecular Formula: C36H41F2N7O5
• Molecular Weight: 689.76 g/mol
• Exact Mass: 689.31
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one
• SMILES: COc1cc(OC)c(F)c(-c2cc3cnc(Nc4ccc(N5CCOCC5)cn4)cc3n(C3CCN(C(=O)/C=C/CN(C)C)CC3)c2=O)c1F
• InChI: InChI=1S/C36H41F2N7O5/c1-42(2)11-5-6-32(46)44-12-9-24(10-13-44)45-27-19-31(41-30-8-7-25(22-40-30)43-14-16-50-17-15-43)39-21-23(27)18-26(36(45)47)33-34(37)28(48-3)20-29(49-4)35(33)38/h5-8,18-22,24H,9-17H2,1-4H3,(H,39,40,41)/b6-5+
• InChIKey: ALGYNQVUVWVGMO-AATRIKPKSA-N
• XLogP: 4.62
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.76
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
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 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one?

The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one (CID 153312555) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one.

What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one?

The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one is COc1cc(OC)c(F)c(-c2cc3cnc(Nc4ccc(N5CCOCC5)cn4)cc3n(C3CCN(C(=O)/C=C/CN(C)C)CC3)c2=O)c1F.

What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one?

The InChIKey is ALGYNQVUVWVGMO-AATRIKPKSA-N. The full InChI is InChI=1S/C36H41F2N7O5/c1-42(2)11-5-6-32(46)44-12-9-24(10-13-44)45-27-19-31(41-30-8-7-25(22-40-30)43-14-16-50-17-15-43)39-21-23(27)18-26(36(45)47)33-34(37)28(48-3)20-29(49-4)35(33)38/h5-8,18-22,24H,9-17H2,1-4H3,(H,39,40,41)/b6-5+.

What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one?

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one has a molecular weight of 689.76 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 153312555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).