N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide

C33H36Cl2N6O3 — CID 164621772

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide (PubChem CID 164621772) has the molecular formula C33H36Cl2N6O3 and a molecular weight of 635.60 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide
• PubChem CID: 164621772
• Molecular Formula: C33H36Cl2N6O3
• Molecular Weight: 635.60 g/mol
• Exact Mass: 634.22
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CCN2CCN(C)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C33H36Cl2N6O3/c1-6-28(42)37-25-16-21(9-10-41-13-11-40(3)12-14-41)15-20(2)32(25)39-33-36-19-23-17-22(7-8-24(23)38-33)29-30(34)26(43-4)18-27(44-5)31(29)35/h6-8,15-19H,1,9-14H2,2-5H3,(H,37,42)(H,36,38,39)
• InChIKey: WINMZAMZNWRYFG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.60
LogP ≤ 5	6.59
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-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide (CID 164621772) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCN2CCN(C)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]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide?

The InChIKey is WINMZAMZNWRYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N6O3/c1-6-28(42)37-25-16-21(9-10-41-13-11-40(3)12-14-41)15-20(2)32(25)39-33-36-19-23-17-22(7-8-24(23)38-33)29-30(34)26(43-4)18-27(44-5)31(29)35/h6-8,15-19H,1,9-14H2,2-5H3,(H,37,42)(H,36,38,39).

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

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide has a molecular weight of 635.60 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-methyl-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 164621772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).