N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide

C29H26Cl2N6O3 — CID 155108509

About N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide

N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide (PubChem CID 155108509) has the molecular formula C29H26Cl2N6O3 and a molecular weight of 577.47 g/mol. Its IUPAC name is N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide
• PubChem CID: 155108509
• Molecular Formula: C29H26Cl2N6O3
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.14
• IUPAC Name: N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)cc23)cn1
• InChI: InChI=1S/C29H26Cl2N6O3/c1-5-25(38)36-23-9-7-16(13-33-23)6-8-18-15-37-20-11-24(32-2)34-14-17(20)10-19(29(37)35-18)26-27(30)21(39-3)12-22(40-4)28(26)31/h5,7,9-15H,1,6,8H2,2-4H3,(H,32,34)(H,33,36,38)
• InChIKey: VRFPLZJJJUMCOG-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	6.22
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-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide (CID 155108509) is N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)cc23)cn1.

What is the InChIKey of N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide?

The InChIKey is VRFPLZJJJUMCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O3/c1-5-25(38)36-23-9-7-16(13-33-23)6-8-18-15-37-20-11-24(32-2)34-14-17(20)10-19(29(37)35-18)26-27(30)21(39-3)12-22(40-4)28(26)31/h5,7,9-15H,1,6,8H2,2-4H3,(H,32,34)(H,33,36,38).

What are the key properties of N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide?

N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 577.47 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methylamino)imidazo[1,2-a][1,6]naphthyridin-2-yl]ethyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 155108509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).