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

C30H30ClFN6O4 — CID 11657235

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

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide (PubChem CID 11657235) has the molecular formula C30H30ClFN6O4 and a molecular weight of 593.06 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide
• PubChem CID: 11657235
• Molecular Formula: C30H30ClFN6O4
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.20
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide
• SMILES: O=C(CN1CCOCC1)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C30H30ClFN6O4/c31-25-16-23(5-7-27(25)42-18-20-2-1-3-21(32)14-20)37-30-24-15-22(4-6-26(24)34-19-35-30)36-28(39)8-9-33-29(40)17-38-10-12-41-13-11-38/h1-7,14-16,19H,8-13,17-18H2,(H,33,40)(H,36,39)(H,34,35,37)
• InChIKey: RZPYHCUZGSVXHP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide (CID 11657235) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide.

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

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide is O=C(CN1CCOCC1)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-morpholin-4-ylacetyl)amino]propanamide?

The InChIKey is RZPYHCUZGSVXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O4/c31-25-16-23(5-7-27(25)42-18-20-2-1-3-21(32)14-20)37-30-24-15-22(4-6-26(24)34-19-35-30)36-28(39)8-9-33-29(40)17-38-10-12-41-13-11-38/h1-7,14-16,19H,8-13,17-18H2,(H,33,40)(H,36,39)(H,34,35,37).

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

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-morpholin-4-ylacetyl)amino]propanamide has a molecular weight of 593.06 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-morpholin-4-ylacetyl)amino]propanamide is sourced from PubChem (CID 11657235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).