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

C34H35Cl2N7O2 — CID 138599277

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

N-[2-[[4-(2,6-dichloro-3-ethyl-5-methoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 138599277) has the molecular formula C34H35Cl2N7O2 and a molecular weight of 644.61 g/mol. Its IUPAC name is N-[2-[[4-(2,6-dichloro-3-ethyl-5-methoxyphenyl)imidazo[1,2-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-ethyl-5-methoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 138599277
• Molecular Formula: C34H35Cl2N7O2
• Molecular Weight: 644.61 g/mol
• Exact Mass: 643.22
• IUPAC Name: N-[2-[[4-(2,6-dichloro-3-ethyl-5-methoxyphenyl)imidazo[1,2-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(CC)cc(OC)c1Cl)c1nccn12
• InChI: InChI=1S/C34H35Cl2N7O2/c1-5-21-17-28(45-4)33(36)31(32(21)35)24-16-22-20-38-29(19-27(22)43-11-10-37-34(24)43)39-25-9-8-23(18-26(25)40-30(44)6-2)42-14-12-41(7-3)13-15-42/h6,8-11,16-20H,2,5,7,12-15H2,1,3-4H3,(H,38,39)(H,40,44)
• InChIKey: SRAAANYWEAJRCB-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.61
LogP ≤ 5	7.44
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-ethyl-5-methoxyphenyl)imidazo[1,2-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-ethyl-5-methoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 138599277) is N-[2-[[4-(2,6-dichloro-3-ethyl-5-methoxyphenyl)imidazo[1,2-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-ethyl-5-methoxyphenyl)imidazo[1,2-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-ethyl-5-methoxyphenyl)imidazo[1,2-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(CC)cc(OC)c1Cl)c1nccn12.

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

The InChIKey is SRAAANYWEAJRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N7O2/c1-5-21-17-28(45-4)33(36)31(32(21)35)24-16-22-20-38-29(19-27(22)43-11-10-37-34(24)43)39-25-9-8-23(18-26(25)40-30(44)6-2)42-14-12-41(7-3)13-15-42/h6,8-11,16-20H,2,5,7,12-15H2,1,3-4H3,(H,38,39)(H,40,44).

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

N-[2-[[4-(2,6-dichloro-3-ethyl-5-methoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 644.61 g/mol, XLogP of 7.44, 9 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-ethyl-5-methoxyphenyl)imidazo[1,2-a][1,6]naphthyridin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 138599277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).