(E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide

C28H26Cl2N6O2 — CID 156889655

About (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide

(E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide (PubChem CID 156889655) has the molecular formula C28H26Cl2N6O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide
• PubChem CID: 156889655
• Molecular Formula: C28H26Cl2N6O2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.15
• IUPAC Name: (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide
• SMILES: CN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1Cl)C1CC1
• InChI: InChI=1S/C28H26Cl2N6O2/c1-36(20-8-9-20)14-4-6-25(37)35-23-11-10-22-26(27(23)30)28(33-17-32-22)34-18-7-12-24(21(29)15-18)38-16-19-5-2-3-13-31-19/h2-7,10-13,15,17,20H,8-9,14,16H2,1H3,(H,35,37)(H,32,33,34)/b6-4+
• InChIKey: PFXYKTAVYNYUDC-GQCTYLIASA-N
• XLogP: 6.24
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	6.24
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 (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide?

The IUPAC name of (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide (CID 156889655) is (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide.

What is the SMILES notation for (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide?

The canonical SMILES for (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide is CN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1Cl)C1CC1.

What is the InChIKey of (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide?

The InChIKey is PFXYKTAVYNYUDC-GQCTYLIASA-N. The full InChI is InChI=1S/C28H26Cl2N6O2/c1-36(20-8-9-20)14-4-6-25(37)35-23-11-10-22-26(27(23)30)28(33-17-32-22)34-18-7-12-24(21(29)15-18)38-16-19-5-2-3-13-31-19/h2-7,10-13,15,17,20H,8-9,14,16H2,1H3,(H,35,37)(H,32,33,34)/b6-4+.

What are the key properties of (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide?

(E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide has a molecular weight of 549.46 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-chloro-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[cyclopropyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 156889655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).