N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine

C22H21ClFN5O2S — CID 67671562

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine (PubChem CID 67671562) has the molecular formula C22H21ClFN5O2S and a molecular weight of 473.96 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine
• PubChem CID: 67671562
• Molecular Formula: C22H21ClFN5O2S
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.11
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCSc1ncc(C)[nH]1
• InChI: InChI=1S/C22H21ClFN5O2S/c1-13-11-25-22(28-13)32-7-3-6-31-20-10-18-15(9-19(20)30-2)21(27-12-26-18)29-17-5-4-14(23)8-16(17)24/h4-5,8-12H,3,6-7H2,1-2H3,(H,25,28)(H,26,27,29)
• InChIKey: VBDQKSWJCNAUKJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine?

The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine (CID 67671562) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine.

What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine?

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCSc1ncc(C)[nH]1.

What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine?

The InChIKey is VBDQKSWJCNAUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2S/c1-13-11-25-22(28-13)32-7-3-6-31-20-10-18-15(9-19(20)30-2)21(27-12-26-18)29-17-5-4-14(23)8-16(17)24/h4-5,8-12H,3,6-7H2,1-2H3,(H,25,28)(H,26,27,29).

What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine?

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine has a molecular weight of 473.96 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]propoxy]quinazolin-4-amine is sourced from PubChem (CID 67671562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).