N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide

C35H40Cl2N6O4 — CID 164624502

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide (PubChem CID 164624502) has the molecular formula C35H40Cl2N6O4 and a molecular weight of 679.65 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]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-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide
• PubChem CID: 164624502
• Molecular Formula: C35H40Cl2N6O4
• Molecular Weight: 679.65 g/mol
• Exact Mass: 678.25
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CCN2CCN(CCOC)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C35H40Cl2N6O4/c1-6-30(44)39-27-18-23(9-10-42-11-13-43(14-12-42)15-16-45-3)17-22(2)34(27)41-35-38-21-25-19-24(7-8-26(25)40-35)31-32(36)28(46-4)20-29(47-5)33(31)37/h6-8,17-21H,1,9-16H2,2-5H3,(H,39,44)(H,38,40,41)
• InChIKey: GAPGMKWDMIMYTL-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(2-methoxyethyl)piperazin-1-yl]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-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide (CID 164624502) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]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-[4-(2-methoxyethyl)piperazin-1-yl]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-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCN2CCN(CCOC)CC2)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-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide?

The InChIKey is GAPGMKWDMIMYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40Cl2N6O4/c1-6-30(44)39-27-18-23(9-10-42-11-13-43(14-12-42)15-16-45-3)17-22(2)34(27)41-35-38-21-25-19-24(7-8-26(25)40-35)31-32(36)28(46-4)20-29(47-5)33(31)37/h6-8,17-21H,1,9-16H2,2-5H3,(H,39,44)(H,38,40,41).

What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide?

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide has a molecular weight of 679.65 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 164624502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).