N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C30H35F6N7O5S — CID 87506252

About N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87506252) has the molecular formula C30H35F6N7O5S and a molecular weight of 719.71 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87506252
• Molecular Formula: C30H35F6N7O5S
• Molecular Weight: 719.71 g/mol
• Exact Mass: 719.23
• IUPAC Name: N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc2nc(C(=O)NCCSCc3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33N7OS.2C2HF3O2/c1-17-11-12-20-19(15-17)23(31-21-9-5-6-10-22(21)32-26(27)28)33-24(30-20)25(34)29-13-14-35-16-18-7-3-2-4-8-18;2*3-2(4,5)1(6)7/h2-4,7-8,11-12,15,21-22H,5-6,9-10,13-14,16H2,1H3,(H,29,34)(H4,27,28,32)(H,30,31,33);2*(H,6,7)
• InChIKey: BPFZRJNEKNDCGN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 205.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.71
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87506252) is N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)NCCSCc3ccccc3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is BPFZRJNEKNDCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7OS.2C2HF3O2/c1-17-11-12-20-19(15-17)23(31-21-9-5-6-10-22(21)32-26(27)28)33-24(30-20)25(34)29-13-14-35-16-18-7-3-2-4-8-18;2*3-2(4,5)1(6)7/h2-4,7-8,11-12,15,21-22H,5-6,9-10,13-14,16H2,1H3,(H,29,34)(H4,27,28,32)(H,30,31,33);2*(H,6,7).

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

N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 719.71 g/mol, XLogP of 4.86, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylsulfanylethyl)-4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87506252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).