4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine

C51H50F6N14 — CID 172961249

About 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine

4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine (PubChem CID 172961249) has the molecular formula C51H50F6N14 and a molecular weight of 973.05 g/mol. Its IUPAC name is 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine.

Molecular Properties

• Compound Name: 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine
• PubChem CID: 172961249
• Molecular Formula: C51H50F6N14
• Molecular Weight: 973.05 g/mol
• Exact Mass: 972.42
• IUPAC Name: 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine
• SMILES: Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2c(NC(C)C)cccc12.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2c(NCC(C)C)cccc12
• InChI: InChI=1S/C26H26F3N7.C25H24F3N7/c1-16(2)13-31-23-9-5-8-22-17(3)33-25(35-24(22)23)36-32-15-20-10-11-21(14-30-20)34-19-7-4-6-18(12-19)26(27,28)29;1-15(2)31-22-9-5-8-21-16(3)32-24(34-23(21)22)35-30-14-19-10-11-20(13-29-19)33-18-7-4-6-17(12-18)25(26,27)28/h4-12,14-16,31,34H,13H2,1-3H3,(H,33,35,36);4-15,31,33H,1-3H3,(H,32,34,35)/b32-15+;30-14+
• InChIKey: XJMCMVREPLFWQL-PWXRJVNQSA-N
• XLogP: 12.97
• TPSA: 174.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.05
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine?

The IUPAC name of 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine (CID 172961249) is 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine.

What is the SMILES notation for 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine?

The canonical SMILES for 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine is Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2c(NC(C)C)cccc12.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc2c(NCC(C)C)cccc12.

What is the InChIKey of 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine?

The InChIKey is XJMCMVREPLFWQL-PWXRJVNQSA-N. The full InChI is InChI=1S/C26H26F3N7.C25H24F3N7/c1-16(2)13-31-23-9-5-8-22-17(3)33-25(35-24(22)23)36-32-15-20-10-11-21(14-30-20)34-19-7-4-6-18(12-19)26(27,28)29;1-15(2)31-22-9-5-8-21-16(3)32-24(34-23(21)22)35-30-14-19-10-11-20(13-29-19)33-18-7-4-6-17(12-18)25(26,27)28/h4-12,14-16,31,34H,13H2,1-3H3,(H,33,35,36);4-15,31,33H,1-3H3,(H,32,34,35)/b32-15+;30-14+.

What are the key properties of 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine?

4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine has a molecular weight of 973.05 g/mol, XLogP of 12.97, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-8-N-(2-methylpropyl)-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine;4-methyl-8-N-propan-2-yl-2-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]quinazoline-2,8-diamine is sourced from PubChem (CID 172961249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).