N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

C32H35ClN6O3 — CID 175798722

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (PubChem CID 175798722) has the molecular formula C32H35ClN6O3 and a molecular weight of 587.12 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• PubChem CID: 175798722
• Molecular Formula: C32H35ClN6O3
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.25
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• SMILES: CC(C)COc1c(NC(=O)C=CC2CCCN2C)ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C32H35ClN6O3/c1-21(2)18-42-31-27(38-29(40)14-10-24-8-6-16-39(24)3)12-11-26-30(31)32(36-20-35-26)37-22-9-13-28(25(33)17-22)41-19-23-7-4-5-15-34-23/h4-5,7,9-15,17,20-21,24H,6,8,16,18-19H2,1-3H3,(H,38,40)(H,35,36,37)
• InChIKey: ZWMCZBLABMRTMY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	6.62
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-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (CID 175798722) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is CC(C)COc1c(NC(=O)C=CC2CCCN2C)ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The InChIKey is ZWMCZBLABMRTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN6O3/c1-21(2)18-42-31-27(38-29(40)14-10-24-8-6-16-39(24)3)12-11-26-30(31)32(36-20-35-26)37-22-9-13-28(25(33)17-22)41-19-23-7-4-5-15-34-23/h4-5,7,9-15,17,20-21,24H,6,8,16,18-19H2,1-3H3,(H,38,40)(H,35,36,37).

What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide has a molecular weight of 587.12 g/mol, XLogP of 6.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-(2-methylpropoxy)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 175798722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).