7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine

C24H28F3N5O3 — CID 170146835

About 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine

7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine (PubChem CID 170146835) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
• PubChem CID: 170146835
• Molecular Formula: C24H28F3N5O3
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.21
• IUPAC Name: 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
• SMILES: C=Nc1cc(CNc2nc(C)nc3cc(OC)c(OC(COC)C(C)C)cc23)nc(C(F)(F)F)c1
• InChI: InChI=1S/C24H28F3N5O3/c1-13(2)21(12-33-5)35-20-9-17-18(10-19(20)34-6)30-14(3)31-23(17)29-11-16-7-15(28-4)8-22(32-16)24(25,26)27/h7-10,13,21H,4,11-12H2,1-3,5-6H3,(H,29,30,31)
• InChIKey: BHDAGHROPYZTQF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 90.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine?

The IUPAC name of 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine (CID 170146835) is 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine.

What is the SMILES notation for 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine?

The canonical SMILES for 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine is C=Nc1cc(CNc2nc(C)nc3cc(OC)c(OC(COC)C(C)C)cc23)nc(C(F)(F)F)c1.

What is the InChIKey of 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine?

The InChIKey is BHDAGHROPYZTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3/c1-13(2)21(12-33-5)35-20-9-17-18(10-19(20)34-6)30-14(3)31-23(17)29-11-16-7-15(28-4)8-22(32-16)24(25,26)27/h7-10,13,21H,4,11-12H2,1-3,5-6H3,(H,29,30,31).

What are the key properties of 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine?

7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine has a molecular weight of 491.51 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-6-(1-methoxy-3-methylbutan-2-yl)oxy-2-methyl-N-[[4-(methylideneamino)-6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine is sourced from PubChem (CID 170146835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).