N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide

C27H22Cl2N6O3 — CID 146412368

About N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide

N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide (PubChem CID 146412368) has the molecular formula C27H22Cl2N6O3 and a molecular weight of 549.42 g/mol. Its IUPAC name is N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146412368
• Molecular Formula: C27H22Cl2N6O3
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.11
• IUPAC Name: N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c1nc(C)nn12
• InChI: InChI=1S/C27H22Cl2N6O3/c1-5-23(36)33-18-9-7-6-8-17(18)32-22-11-19-15(13-30-22)10-16(27-31-14(2)34-35(19)27)24-25(28)20(37-3)12-21(38-4)26(24)29/h5-13H,1H2,2-4H3,(H,30,32)(H,33,36)
• InChIKey: BXFAAJZDBYFHOC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	6.45
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-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide (CID 146412368) is N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c1nc(C)nn12.

What is the InChIKey of N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide?

The InChIKey is BXFAAJZDBYFHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O3/c1-5-23(36)33-18-9-7-6-8-17(18)32-22-11-19-15(13-30-22)10-16(27-31-14(2)34-35(19)27)24-25(28)20(37-3)12-21(38-4)26(24)29/h5-13H,1H2,2-4H3,(H,30,32)(H,33,36).

What are the key properties of N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide?

N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide has a molecular weight of 549.42 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-2-methyl-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146412368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).