4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one

C28H31ClFN5O3 — CID 70158028

About 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one

4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one (PubChem CID 70158028) has the molecular formula C28H31ClFN5O3 and a molecular weight of 540.04 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one.

Molecular Properties

• Compound Name: 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one
• PubChem CID: 70158028
• Molecular Formula: C28H31ClFN5O3
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.21
• IUPAC Name: 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one
• SMILES: CC1CN(C(=O)C=CCNc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CC2)CC(C)O1
• InChI: InChI=1S/C28H31ClFN5O3/c1-17-13-35(14-18(2)38-17)27(36)4-3-9-31-25-11-21-24(12-26(25)37-15-19-5-6-19)32-16-33-28(21)34-20-7-8-23(30)22(29)10-20/h3-4,7-8,10-12,16-19,31H,5-6,9,13-15H2,1-2H3,(H,32,33,34)
• InChIKey: WVAHYWPOENFCAA-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one?

The IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one (CID 70158028) is 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one.

What is the SMILES notation for 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one?

The canonical SMILES for 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one is CC1CN(C(=O)C=CCNc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CC2)CC(C)O1.

What is the InChIKey of 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one?

The InChIKey is WVAHYWPOENFCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-17-13-35(14-18(2)38-17)27(36)4-3-9-31-25-11-21-24(12-26(25)37-15-19-5-6-19)32-16-33-28(21)34-20-7-8-23(30)22(29)10-20/h3-4,7-8,10-12,16-19,31H,5-6,9,13-15H2,1-2H3,(H,32,33,34).

What are the key properties of 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one?

4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one has a molecular weight of 540.04 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-1-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one is sourced from PubChem (CID 70158028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).