N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide

C34H35Cl2N7O5 — CID 139451130

About N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 139451130) has the molecular formula C34H35Cl2N7O5 and a molecular weight of 692.60 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide
• PubChem CID: 139451130
• Molecular Formula: C34H35Cl2N7O5
• Molecular Weight: 692.60 g/mol
• Exact Mass: 691.21
• IUPAC Name: N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Nc1cc2c(NCc3cnn(C(C)(OC)OC)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
• InChI: InChI=1S/C34H35Cl2N7O5/c1-8-28(44)40-23-11-9-10-19(2)32(23)42-27-13-22-21(17-37-27)12-24(29-30(35)25(45-4)14-26(46-5)31(29)36)41-33(22)38-15-20-16-39-43(18-20)34(3,47-6)48-7/h8-14,16-18H,1,15H2,2-7H3,(H,37,42)(H,38,41)(H,40,44)
• InChIKey: ZYZWUVCHMMPQGJ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 133.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.60
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide (CID 139451130) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1cc2c(NCc3cnn(C(C)(OC)OC)c3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1.

What is the InChIKey of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide?

The InChIKey is ZYZWUVCHMMPQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N7O5/c1-8-28(44)40-23-11-9-10-19(2)32(23)42-27-13-22-21(17-37-27)12-24(29-30(35)25(45-4)14-26(46-5)31(29)36)41-33(22)38-15-20-16-39-43(18-20)34(3,47-6)48-7/h8-14,16-18H,1,15H2,2-7H3,(H,37,42)(H,38,41)(H,40,44).

What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide?

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 692.60 g/mol, XLogP of 7.53, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[[1-(1,1-dimethoxyethyl)pyrazol-4-yl]methylamino]-2,6-naphthyridin-3-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 139451130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).