4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride

C26H31Cl3N8O — CID 68583452

About 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride (PubChem CID 68583452) has the molecular formula C26H31Cl3N8O and a molecular weight of 577.95 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride
• PubChem CID: 68583452
• Molecular Formula: C26H31Cl3N8O
• Molecular Weight: 577.95 g/mol
• Exact Mass: 576.17
• IUPAC Name: 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride
• SMILES: Cc1ccc2nc(C(=O)Nc3cnc4ccccc4c3)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl.Cl
• InChI: InChI=1S/C26H28N8O.3ClH/c1-15-10-11-20-18(12-15)23(32-21-8-4-5-9-22(21)33-26(27)28)34-24(31-20)25(35)30-17-13-16-6-2-3-7-19(16)29-14-17;;;/h2-3,6-7,10-14,21-22H,4-5,8-9H2,1H3,(H,30,35)(H4,27,28,33)(H,31,32,34);3*1H/t21-,22+;;;/m0.../s1
• InChIKey: XJEYMXJSIJAZCT-KOMCAXFRSA-N
• XLogP: 5.00
• TPSA: 144.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.95
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride?

The IUPAC name of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride (CID 68583452) is 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride.

What is the SMILES notation for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride?

The canonical SMILES for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride is Cc1ccc2nc(C(=O)Nc3cnc4ccccc4c3)nc(N[C@H]3CCCC[C@H]3N=C(N)N)c2c1.Cl.Cl.Cl.

What is the InChIKey of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride?

The InChIKey is XJEYMXJSIJAZCT-KOMCAXFRSA-N. The full InChI is InChI=1S/C26H28N8O.3ClH/c1-15-10-11-20-18(12-15)23(32-21-8-4-5-9-22(21)33-26(27)28)34-24(31-20)25(35)30-17-13-16-6-2-3-7-19(16)29-14-17;;;/h2-3,6-7,10-14,21-22H,4-5,8-9H2,1H3,(H,30,35)(H4,27,28,33)(H,31,32,34);3*1H/t21-,22+;;;/m0.../s1.

What are the key properties of 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride?

4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride has a molecular weight of 577.95 g/mol, XLogP of 5.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-quinolin-3-ylquinazoline-2-carboxamide;trihydrochloride is sourced from PubChem (CID 68583452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).