N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide

C26H27ClF3N5O2 — CID 73024755

About N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide (PubChem CID 73024755) has the molecular formula C26H27ClF3N5O2 and a molecular weight of 533.98 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
• PubChem CID: 73024755
• Molecular Formula: C26H27ClF3N5O2
• Molecular Weight: 533.98 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
• SMILES: O=C(C=CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(F)F
• InChI: InChI=1S/C26H27ClF3N5O2/c27-19-12-17(7-8-20(19)28)33-26-18-13-22(23(37-15-24(29)30)14-21(18)31-16-32-26)34-25(36)6-2-5-11-35-9-3-1-4-10-35/h2,6-8,12-14,16,24H,1,3-5,9-11,15H2,(H,34,36)(H,31,32,33)
• InChIKey: VTJGIWZRGYCRLJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.98
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide (CID 73024755) is N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide is O=C(C=CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(F)F.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?

The InChIKey is VTJGIWZRGYCRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O2/c27-19-12-17(7-8-20(19)28)33-26-18-13-22(23(37-15-24(29)30)14-21(18)31-16-32-26)34-25(36)6-2-5-11-35-9-3-1-4-10-35/h2,6-8,12-14,16,24H,1,3-5,9-11,15H2,(H,34,36)(H,31,32,33).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide has a molecular weight of 533.98 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide is sourced from PubChem (CID 73024755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).