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

C35H38Cl2N6O4 — CID 164616641

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 164616641) has the molecular formula C35H38Cl2N6O4 and a molecular weight of 677.63 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 164616641
• Molecular Formula: C35H38Cl2N6O4
• Molecular Weight: 677.63 g/mol
• Exact Mass: 676.23
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CCN2CCN(C3COC3)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C35H38Cl2N6O4/c1-5-30(44)39-27-15-22(8-9-42-10-12-43(13-11-42)25-19-47-20-25)14-21(2)34(27)41-35-38-18-24-16-23(6-7-26(24)40-35)31-32(36)28(45-3)17-29(46-4)33(31)37/h5-7,14-18,25H,1,8-13,19-20H2,2-4H3,(H,39,44)(H,38,40,41)
• InChIKey: KUWVKPGSIKXDCM-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.63
LogP ≤ 5	6.36
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]-3-methyl-5-[2-[4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]ethyl]phenyl]prop-2-enamide (CID 164616641) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methyl-5-[2-[4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCN2CCN(C3COC3)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-(oxetan-3-yl)piperazin-1-yl]ethyl]phenyl]prop-2-enamide?

The InChIKey is KUWVKPGSIKXDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N6O4/c1-5-30(44)39-27-15-22(8-9-42-10-12-43(13-11-42)25-19-47-20-25)14-21(2)34(27)41-35-38-18-24-16-23(6-7-26(24)40-35)31-32(36)28(45-3)17-29(46-4)33(31)37/h5-7,14-18,25H,1,8-13,19-20H2,2-4H3,(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]-3-methyl-5-[2-[4-(oxetan-3-yl)piperazin-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-(oxetan-3-yl)piperazin-1-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 677.63 g/mol, XLogP of 6.36, 11 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]-3-methyl-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 164616641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).