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

C32H33ClN6O3 — CID 174199009

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

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (PubChem CID 174199009) has the molecular formula C32H33ClN6O3 and a molecular weight of 585.11 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• PubChem CID: 174199009
• Molecular Formula: C32H33ClN6O3
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.23
• IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• SMILES: CN1CCCC1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1OC1CCC1
• InChI: InChI=1S/C32H33ClN6O3/c1-39-17-5-7-23(39)11-15-29(40)38-27-13-12-26-30(31(27)42-24-8-4-9-24)32(36-20-35-26)37-21-10-14-28(25(33)18-21)41-19-22-6-2-3-16-34-22/h2-3,6,10-16,18,20,23-24H,4-5,7-9,17,19H2,1H3,(H,38,40)(H,35,36,37)/b15-11+
• InChIKey: OEKDOWZGDIUELV-RVDMUPIBSA-N
• XLogP: 6.52
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	6.52
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 (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (CID 174199009) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is CN1CCCC1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1OC1CCC1.

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

The InChIKey is OEKDOWZGDIUELV-RVDMUPIBSA-N. The full InChI is InChI=1S/C32H33ClN6O3/c1-39-17-5-7-23(39)11-15-29(40)38-27-13-12-26-30(31(27)42-24-8-4-9-24)32(36-20-35-26)37-21-10-14-28(25(33)18-21)41-19-22-6-2-3-16-34-22/h2-3,6,10-16,18,20,23-24H,4-5,7-9,17,19H2,1H3,(H,38,40)(H,35,36,37)/b15-11+.

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

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide has a molecular weight of 585.11 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5-cyclobutyloxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 174199009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).