(E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

C31H33FN6O5 — CID 170169210

About (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

(E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (PubChem CID 170169210) has the molecular formula C31H33FN6O5 and a molecular weight of 588.64 g/mol. Its IUPAC name is (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• PubChem CID: 170169210
• Molecular Formula: C31H33FN6O5
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.25
• IUPAC Name: (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• SMILES: COc1cc2ncnc(Nc3cc(C)c(Oc4ccn(C)c(=O)c4)cc3OC)c2cc1NC(=O)/C(F)=C\C1CCCN1C
• InChI: InChI=1S/C31H33FN6O5/c1-18-11-24(28(42-5)16-26(18)43-20-8-10-38(3)29(39)13-20)35-30-21-14-25(27(41-4)15-23(21)33-17-34-30)36-31(40)22(32)12-19-7-6-9-37(19)2/h8,10-17,19H,6-7,9H2,1-5H3,(H,36,40)(H,33,34,35)/b22-12+
• InChIKey: CLICXELBLZRVJG-WSDLNYQXSA-N
• XLogP: 5.08
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The IUPAC name of (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (CID 170169210) is (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The canonical SMILES for (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is COc1cc2ncnc(Nc3cc(C)c(Oc4ccn(C)c(=O)c4)cc3OC)c2cc1NC(=O)/C(F)=C\C1CCCN1C.

What is the InChIKey of (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The InChIKey is CLICXELBLZRVJG-WSDLNYQXSA-N. The full InChI is InChI=1S/C31H33FN6O5/c1-18-11-24(28(42-5)16-26(18)43-20-8-10-38(3)29(39)13-20)35-30-21-14-25(27(41-4)15-23(21)33-17-34-30)36-31(40)22(32)12-19-7-6-9-37(19)2/h8,10-17,19H,6-7,9H2,1-5H3,(H,36,40)(H,33,34,35)/b22-12+.

What are the key properties of (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

(E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide has a molecular weight of 588.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 170169210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).