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

C33H36Cl2N6O3 — CID 164618593

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

N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 164618593) has the molecular formula C33H36Cl2N6O3 and a molecular weight of 635.60 g/mol. Its IUPAC name is N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide
• PubChem CID: 164618593
• Molecular Formula: C33H36Cl2N6O3
• Molecular Weight: 635.60 g/mol
• Exact Mass: 634.22
• IUPAC Name: N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CCN2CCC(N)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C33H36Cl2N6O3/c1-5-28(42)38-25-15-20(8-11-41-12-9-23(36)10-13-41)14-19(2)32(25)40-33-37-18-22-16-21(6-7-24(22)39-33)29-30(34)26(43-3)17-27(44-4)31(29)35/h5-7,14-18,23H,1,8-13,36H2,2-4H3,(H,38,42)(H,37,39,40)
• InChIKey: NHZPHJXXCQLWDJ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 114.63 Ų
• H-Bond Donors: 3
• 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	6.76
H-Bond Donors ≤ 5	3
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-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide (CID 164618593) is N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(CCN2CCC(N)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.

What is the InChIKey of N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

The InChIKey is NHZPHJXXCQLWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N6O3/c1-5-28(42)38-25-15-20(8-11-41-12-9-23(36)10-13-41)14-19(2)32(25)40-33-37-18-22-16-21(6-7-24(22)39-33)29-30(34)26(43-3)17-27(44-4)31(29)35/h5-7,14-18,23H,1,8-13,36H2,2-4H3,(H,38,42)(H,37,39,40).

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

N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 635.60 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-aminopiperidin-1-yl)ethyl]-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 164618593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).