N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C32H34F2N6O4 — CID 121293476

About N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 121293476) has the molecular formula C32H34F2N6O4 and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 121293476
• Molecular Formula: C32H34F2N6O4
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.26
• IUPAC Name: N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(N2CCN(C)CC2)cc1Nc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1
• InChI: InChI=1S/C32H34F2N6O4/c1-5-27(41)37-22-7-6-20(39-12-10-38(2)11-13-39)14-23(22)36-26-15-21-19(17-35-26)18-40(31(42)32(21)8-9-32)30-28(33)24(43-3)16-25(44-4)29(30)34/h5-7,14-17H,1,8-13,18H2,2-4H3,(H,35,36)(H,37,41)
• InChIKey: FSGGEVVZGGOLIG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 121293476) is N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N2CCN(C)CC2)cc1Nc1cc2c(cn1)CN(c1c(F)c(OC)cc(OC)c1F)C(=O)C21CC1.

What is the InChIKey of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is FSGGEVVZGGOLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O4/c1-5-27(41)37-22-7-6-20(39-12-10-38(2)11-13-39)14-23(22)36-26-15-21-19(17-35-26)18-40(31(42)32(21)8-9-32)30-28(33)24(43-3)16-25(44-4)29(30)34/h5-7,14-17H,1,8-13,18H2,2-4H3,(H,35,36)(H,37,41).

What are the key properties of N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 604.66 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-yl]amino]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 121293476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).