(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide

C27H31ClFN5O4 — CID 22270192

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide (PubChem CID 22270192) has the molecular formula C27H31ClFN5O4 and a molecular weight of 544.03 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide
• PubChem CID: 22270192
• Molecular Formula: C27H31ClFN5O4
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.20
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide
• SMILES: COC(CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)OC
• InChI: InChI=1S/C27H31ClFN5O4/c1-34(14-26(36-2)37-3)10-4-5-25(35)33-23-12-19-22(13-24(23)38-15-17-6-7-17)30-16-31-27(19)32-18-8-9-21(29)20(28)11-18/h4-5,8-9,11-13,16-17,26H,6-7,10,14-15H2,1-3H3,(H,33,35)(H,30,31,32)/b5-4+
• InChIKey: PFSSTMKRWXPVKJ-SNAWJCMRSA-N
• XLogP: 5.00
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide (CID 22270192) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide is COC(CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)OC.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide?

The InChIKey is PFSSTMKRWXPVKJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H31ClFN5O4/c1-34(14-26(36-2)37-3)10-4-5-25(35)33-23-12-19-22(13-24(23)38-15-17-6-7-17)30-16-31-27(19)32-18-8-9-21(29)20(28)11-18/h4-5,8-9,11-13,16-17,26H,6-7,10,14-15H2,1-3H3,(H,33,35)(H,30,31,32)/b5-4+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide has a molecular weight of 544.03 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 22270192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).