N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

C35H41F9N8O7 — CID 161121278

About N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 161121278) has the molecular formula C35H41F9N8O7 and a molecular weight of 856.74 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 161121278
• Molecular Formula: C35H41F9N8O7
• Molecular Weight: 856.74 g/mol
• Exact Mass: 856.30
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H38N8O.3C2HF3O2/c1-19-11-12-23-22(17-19)26(34-24-9-5-6-10-25(24)35-29(30)31)36-27(33-23)28(38)32-21-13-15-37(16-14-21)18-20-7-3-2-4-8-20;3*3-2(4,5)1(6)7/h2-4,7-8,11-12,17,21,24-25H,5-6,9-10,13-16,18H2,1H3,(H,32,38)(H4,30,31,35)(H,33,34,36);3*(H,6,7)
• InChIKey: UKZFPOUFABZICI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 246.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.74
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 161121278) is N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is UKZFPOUFABZICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O.3C2HF3O2/c1-19-11-12-23-22(17-19)26(34-24-9-5-6-10-25(24)35-29(30)31)36-27(33-23)28(38)32-21-13-15-37(16-14-21)18-20-7-3-2-4-8-20;3*3-2(4,5)1(6)7/h2-4,7-8,11-12,17,21,24-25H,5-6,9-10,13-16,18H2,1H3,(H,32,38)(H4,30,31,35)(H,33,34,36);3*(H,6,7).

What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 856.74 g/mol, XLogP of 5.23, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161121278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).