N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide

C29H23Cl2N5O3 — CID 177374706

About N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 177374706) has the molecular formula C29H23Cl2N5O3 and a molecular weight of 560.44 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 177374706
• Molecular Formula: C29H23Cl2N5O3
• Molecular Weight: 560.44 g/mol
• Exact Mass: 559.12
• IUPAC Name: N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1cc2c(-c3ccc[nH]3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C29H23Cl2N5O3/c1-4-25(37)35-19-9-6-5-8-18(19)34-24-13-17-16(15-33-24)12-21(36-29(17)20-10-7-11-32-20)26-27(30)22(38-2)14-23(39-3)28(26)31/h4-15,32H,1H2,2-3H3,(H,33,34)(H,35,37)
• InChIKey: OJVFQPGRWNUDCZ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 101.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide (CID 177374706) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1cc2c(-c3ccc[nH]3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?

The InChIKey is OJVFQPGRWNUDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O3/c1-4-25(37)35-19-9-6-5-8-18(19)34-24-13-17-16(15-33-24)12-21(36-29(17)20-10-7-11-32-20)26-27(30)22(38-2)14-23(39-3)28(26)31/h4-15,32H,1H2,2-3H3,(H,33,34)(H,35,37).

What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide?

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 560.44 g/mol, XLogP of 7.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(1H-pyrrol-2-yl)-2,6-naphthyridin-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 177374706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).