N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide

C33H36ClN7O5 — CID 67336896

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide (PubChem CID 67336896) has the molecular formula C33H36ClN7O5 and a molecular weight of 646.15 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide
• PubChem CID: 67336896
• Molecular Formula: C33H36ClN7O5
• Molecular Weight: 646.15 g/mol
• Exact Mass: 645.25
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide
• SMILES: C=CC(=O)NC(C)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C33H36ClN7O5/c1-3-31(42)38-22(2)33(43)40-28-18-25-27(19-30(28)45-14-6-11-41-12-15-44-16-13-41)36-21-37-32(25)39-23-8-9-29(26(34)17-23)46-20-24-7-4-5-10-35-24/h3-5,7-10,17-19,21-22H,1,6,11-16,20H2,2H3,(H,38,42)(H,40,43)(H,36,37,39)
• InChIKey: WAFWZXQMAPVUQQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 139.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.15
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide (CID 67336896) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide.

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

The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide is C=CC(=O)NC(C)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.

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

The InChIKey is WAFWZXQMAPVUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O5/c1-3-31(42)38-22(2)33(43)40-28-18-25-27(19-30(28)45-14-6-11-41-12-15-44-16-13-41)36-21-37-32(25)39-23-8-9-29(26(34)17-23)46-20-24-7-4-5-10-35-24/h3-5,7-10,17-19,21-22H,1,6,11-16,20H2,2H3,(H,38,42)(H,40,43)(H,36,37,39).

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

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide has a molecular weight of 646.15 g/mol, XLogP of 4.73, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-(prop-2-enoylamino)propanamide is sourced from PubChem (CID 67336896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).