4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C35H37F6N7O5 — CID 87505026

About 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87505026) has the molecular formula C35H37F6N7O5 and a molecular weight of 749.71 g/mol. Its IUPAC name is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87505026
• Molecular Formula: C35H37F6N7O5
• Molecular Weight: 749.71 g/mol
• Exact Mass: 749.28
• IUPAC Name: 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc2nc(C(=O)NCCc3ccc(-c4ccccc4)cc3)nc(NC3CCCCC3N=C(N)N)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H35N7O.2C2HF3O2/c1-20-11-16-25-24(19-20)28(36-26-9-5-6-10-27(26)37-31(32)33)38-29(35-25)30(39)34-18-17-21-12-14-23(15-13-21)22-7-3-2-4-8-22;2*3-2(4,5)1(6)7/h2-4,7-8,11-16,19,26-27H,5-6,9-10,17-18H2,1H3,(H,34,39)(H4,32,33,37)(H,35,36,38);2*(H,6,7)
• InChIKey: DJXRHGFFXBBKON-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 205.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87505026) is 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2nc(C(=O)NCCc3ccc(-c4ccccc4)cc3)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 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DJXRHGFFXBBKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O.2C2HF3O2/c1-20-11-16-25-24(19-20)28(36-26-9-5-6-10-27(26)37-31(32)33)38-29(35-25)30(39)34-18-17-21-12-14-23(15-13-21)22-7-3-2-4-8-22;2*3-2(4,5)1(6)7/h2-4,7-8,11-16,19,26-27H,5-6,9-10,17-18H2,1H3,(H,34,39)(H4,32,33,37)(H,35,36,38);2*(H,6,7).

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

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 749.71 g/mol, XLogP of 5.84, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-[2-(4-phenylphenyl)ethyl]quinazoline-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87505026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).