1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C29H32ClF2N5O4 — CID 25126087

About 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 25126087) has the molecular formula C29H32ClF2N5O4 and a molecular weight of 588.06 g/mol. Its IUPAC name is 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 25126087
• Molecular Formula: C29H32ClF2N5O4
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.21
• IUPAC Name: 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OCCCN2CCOCC2)CC1
• InChI: InChI=1S/C29H32ClF2N5O4/c1-2-26(38)37-9-6-19(7-10-37)41-25-16-20-23(17-24(25)40-13-3-8-36-11-14-39-15-12-36)33-18-34-29(20)35-22-5-4-21(31)27(30)28(22)32/h2,4-5,16-19H,1,3,6-15H2,(H,33,34,35)
• InChIKey: TVZWJDHFBAIRQH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 25126087) is 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OCCCN2CCOCC2)CC1.

What is the InChIKey of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is TVZWJDHFBAIRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N5O4/c1-2-26(38)37-9-6-19(7-10-37)41-25-16-20-23(17-24(25)40-13-3-8-36-11-14-39-15-12-36)33-18-34-29(20)35-22-5-4-21(31)27(30)28(22)32/h2,4-5,16-19H,1,3,6-15H2,(H,33,34,35).

What are the key properties of 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 588.06 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25126087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).