N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide

C28H27ClN6O4 — CID 77269371

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide (PubChem CID 77269371) has the molecular formula C28H27ClN6O4 and a molecular weight of 547.02 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide
• PubChem CID: 77269371
• Molecular Formula: C28H27ClN6O4
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide
• SMILES: C=CC(=O)NC(CC)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OC
• InChI: InChI=1S/C28H27ClN6O4/c1-4-21(34-26(36)5-2)28(37)35-23-13-19-22(14-25(23)38-3)31-16-32-27(19)33-17-9-10-24(20(29)12-17)39-15-18-8-6-7-11-30-18/h5-14,16,21H,2,4,15H2,1,3H3,(H,34,36)(H,35,37)(H,31,32,33)
• InChIKey: KCZIHLFHIGBHQW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	5.03
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-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide (CID 77269371) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide.

What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide?

The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide is C=CC(=O)NC(CC)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OC.

What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide?

The InChIKey is KCZIHLFHIGBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O4/c1-4-21(34-26(36)5-2)28(37)35-23-13-19-22(14-25(23)38-3)31-16-32-27(19)33-17-9-10-24(20(29)12-17)39-15-18-8-6-7-11-30-18/h5-14,16,21H,2,4,15H2,1,3H3,(H,34,36)(H,35,37)(H,31,32,33).

What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide?

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide has a molecular weight of 547.02 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 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]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide is sourced from PubChem (CID 77269371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).