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

C28H29ClN6O4S — CID 50939980

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

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide (PubChem CID 50939980) has the molecular formula C28H29ClN6O4S and a molecular weight of 581.10 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
• PubChem CID: 50939980
• Molecular Formula: C28H29ClN6O4S
• Molecular Weight: 581.10 g/mol
• Exact Mass: 580.17
• IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
• SMILES: CN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1)CCS(C)(=O)=O
• InChI: InChI=1S/C28H29ClN6O4S/c1-35(14-15-40(2,37)38)13-5-7-27(36)33-20-8-10-25-23(16-20)28(32-19-31-25)34-21-9-11-26(24(29)17-21)39-18-22-6-3-4-12-30-22/h3-12,16-17,19H,13-15,18H2,1-2H3,(H,33,36)(H,31,32,34)/b7-5+
• InChIKey: UZDADYYMILSEOL-FNORWQNLSA-N
• XLogP: 4.47
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.10
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide (CID 50939980) is (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide.

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

The canonical SMILES for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide is CN(C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1)CCS(C)(=O)=O.

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

The InChIKey is UZDADYYMILSEOL-FNORWQNLSA-N. The full InChI is InChI=1S/C28H29ClN6O4S/c1-35(14-15-40(2,37)38)13-5-7-27(36)33-20-8-10-25-23(16-20)28(32-19-31-25)34-21-9-11-26(24(29)17-21)39-18-22-6-3-4-12-30-22/h3-12,16-17,19H,13-15,18H2,1-2H3,(H,33,36)(H,31,32,34)/b7-5+.

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

(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide has a molecular weight of 581.10 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide is sourced from PubChem (CID 50939980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).