N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide

C33H37Cl2N5O3 — CID 164614106

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide (PubChem CID 164614106) has the molecular formula C33H37Cl2N5O3 and a molecular weight of 622.60 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide
• PubChem CID: 164614106
• Molecular Formula: C33H37Cl2N5O3
• Molecular Weight: 622.60 g/mol
• Exact Mass: 621.23
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CCN(CC)CCC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C33H37Cl2N5O3/c1-7-13-40(9-3)14-12-21-15-20(4)32(25(16-21)37-28(41)8-2)39-33-36-19-23-17-22(10-11-24(23)38-33)29-30(34)26(42-5)18-27(43-6)31(29)35/h8,10-11,15-19H,2,7,9,12-14H2,1,3-6H3,(H,37,41)(H,36,38,39)
• InChIKey: UEBQDOSVUFYUIM-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.60
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide (CID 164614106) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCN(CC)CCC)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.

What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide?

The InChIKey is UEBQDOSVUFYUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O3/c1-7-13-40(9-3)14-12-21-15-20(4)32(25(16-21)37-28(41)8-2)39-33-36-19-23-17-22(10-11-24(23)38-33)29-30(34)26(42-5)18-27(43-6)31(29)35/h8,10-11,15-19H,2,7,9,12-14H2,1,3-6H3,(H,37,41)(H,36,38,39).

What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide?

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide has a molecular weight of 622.60 g/mol, XLogP of 8.07, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[ethyl(propyl)amino]ethyl]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 164614106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).