N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide

C27H25ClFN5O4S — CID 67334945

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide (PubChem CID 67334945) has the molecular formula C27H25ClFN5O4S and a molecular weight of 570.05 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide
• PubChem CID: 67334945
• Molecular Formula: C27H25ClFN5O4S
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.13
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide
• SMILES: CS(=O)CC(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C27H25ClFN5O4S/c1-39(37)15-26(36)30-10-9-25(35)33-19-5-7-23-21(12-19)27(32-16-31-23)34-20-6-8-24(22(28)13-20)38-14-17-3-2-4-18(29)11-17/h2-8,11-13,16H,9-10,14-15H2,1H3,(H,30,36)(H,33,35)(H,31,32,34)
• InChIKey: JUEFWQDZKXMXLR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide (CID 67334945) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide is CS(=O)CC(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide?

The InChIKey is JUEFWQDZKXMXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O4S/c1-39(37)15-26(36)30-10-9-25(35)33-19-5-7-23-21(12-19)27(32-16-31-23)34-20-6-8-24(22(28)13-20)38-14-17-3-2-4-18(29)11-17/h2-8,11-13,16H,9-10,14-15H2,1H3,(H,30,36)(H,33,35)(H,31,32,34).

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide has a molecular weight of 570.05 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide is sourced from PubChem (CID 67334945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).