N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

C30H31FN6O3 — CID 170136595

About N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 170136595) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
• PubChem CID: 170136595
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3cc(-c4ccc(C)cn4)ccc3F)ncnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C30H31FN6O3/c1-3-29(38)35-27-16-22-25(17-28(27)40-12-4-9-37-10-13-39-14-11-37)33-19-34-30(22)36-26-15-21(6-7-23(26)31)24-8-5-20(2)18-32-24/h3,5-8,15-19H,1,4,9-14H2,2H3,(H,35,38)(H,33,34,36)
• InChIKey: YJRGDPWIYVZCKM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (CID 170136595) is N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3cc(-c4ccc(C)cn4)ccc3F)ncnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?

The InChIKey is YJRGDPWIYVZCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-3-29(38)35-27-16-22-25(17-28(27)40-12-4-9-37-10-13-39-14-11-37)33-19-34-30(22)36-26-15-21(6-7-23(26)31)24-8-5-20(2)18-32-24/h3,5-8,15-19H,1,4,9-14H2,2H3,(H,35,38)(H,33,34,36).

What are the key properties of N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?

N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 542.62 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 170136595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).