N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide

C28H27ClFN5O4 — CID 69373208

About N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide (PubChem CID 69373208) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide
• PubChem CID: 69373208
• Molecular Formula: C28H27ClFN5O4
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.17
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide
• SMILES: O=C(C=CCN1CCC2C(=O)OCC21)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C28H27ClFN5O4/c29-20-10-17(5-6-21(20)30)33-27-19-11-23(25(38-13-16-3-4-16)12-22(19)31-15-32-27)34-26(36)2-1-8-35-9-7-18-24(35)14-39-28(18)37/h1-2,5-6,10-12,15-16,18,24H,3-4,7-9,13-14H2,(H,34,36)(H,31,32,33)
• InChIKey: XAPKUEAZRGMIGW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide (CID 69373208) is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide is O=C(C=CCN1CCC2C(=O)OCC21)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide?

The InChIKey is XAPKUEAZRGMIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c29-20-10-17(5-6-21(20)30)33-27-19-11-23(25(38-13-16-3-4-16)12-22(19)31-15-32-27)34-26(36)2-1-8-35-9-7-18-24(35)14-39-28(18)37/h1-2,5-6,10-12,15-16,18,24H,3-4,7-9,13-14H2,(H,34,36)(H,31,32,33).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide has a molecular weight of 552.01 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-(4-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl)but-2-enamide is sourced from PubChem (CID 69373208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).