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

C32H32Cl2N8O3 — CID 146412540

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

N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 146412540) has the molecular formula C32H32Cl2N8O3 and a molecular weight of 647.57 g/mol. Its IUPAC name is N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 146412540
• Molecular Formula: C32H32Cl2N8O3
• Molecular Weight: 647.57 g/mol
• Exact Mass: 646.20
• IUPAC Name: N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c1ncnn12
• InChI: InChI=1S/C32H32Cl2N8O3/c1-5-28(43)39-23-14-20(41-11-9-40(6-2)10-12-41)7-8-22(23)38-27-15-24-19(17-35-27)13-21(32-36-18-37-42(24)32)29-30(33)25(44-3)16-26(45-4)31(29)34/h5,7-8,13-18H,1,6,9-12H2,2-4H3,(H,35,38)(H,39,43)
• InChIKey: CDFQAWSQDBPNDY-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 109.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.57
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 146412540) is N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc2c(cn1)cc(-c1c(Cl)c(OC)cc(OC)c1Cl)c1ncnn12.

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

The InChIKey is CDFQAWSQDBPNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N8O3/c1-5-28(43)39-23-14-20(41-11-9-40(6-2)10-12-41)7-8-22(23)38-27-15-24-19(17-35-27)13-21(32-36-18-37-42(24)32)29-30(33)25(44-3)16-26(45-4)31(29)34/h5,7-8,13-18H,1,6,9-12H2,2-4H3,(H,35,38)(H,39,43).

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

N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 647.57 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2,6-dichloro-3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146412540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).