N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine

C26H32ClFN4O5 — CID 72545632

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine (PubChem CID 72545632) has the molecular formula C26H32ClFN4O5 and a molecular weight of 535.02 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine
• PubChem CID: 72545632
• Molecular Formula: C26H32ClFN4O5
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.20
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine
• SMILES: COCCOC[C@@H]1CN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CCO1
• InChI: InChI=1S/C26H32ClFN4O5/c1-33-10-11-35-16-19-15-32(7-9-36-19)6-3-8-37-25-13-20-23(14-24(25)34-2)29-17-30-26(20)31-18-4-5-22(28)21(27)12-18/h4-5,12-14,17,19H,3,6-11,15-16H2,1-2H3,(H,29,30,31)/t19-/m0/s1
• InChIKey: QCJPEGBLYXUBQA-IBGZPJMESA-N
• XLogP: 4.31
• TPSA: 87.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine (CID 72545632) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine is COCCOC[C@@H]1CN(CCCOc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CCO1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine?

The InChIKey is QCJPEGBLYXUBQA-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32ClFN4O5/c1-33-10-11-35-16-19-15-32(7-9-36-19)6-3-8-37-25-13-20-23(14-24(25)34-2)29-17-30-26(20)31-18-4-5-22(28)21(27)12-18/h4-5,12-14,17,19H,3,6-11,15-16H2,1-2H3,(H,29,30,31)/t19-/m0/s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine?

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine has a molecular weight of 535.02 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine is sourced from PubChem (CID 72545632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).