N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine

C28H34ClF3N10O3 — CID 144674506

About N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine

N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine (PubChem CID 144674506) has the molecular formula C28H34ClF3N10O3 and a molecular weight of 651.09 g/mol. Its IUPAC name is N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine.

Molecular Properties

• Compound Name: N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine
• PubChem CID: 144674506
• Molecular Formula: C28H34ClF3N10O3
• Molecular Weight: 651.09 g/mol
• Exact Mass: 650.25
• IUPAC Name: N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine
• SMILES: CN.N/C=N/CCCC(NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(N)=O
• InChI: InChI=1S/C27H29ClF3N9O3.CH5N/c28-18-7-5-17(6-8-18)26(11-12-26)40-24-37-23(38-25(39-24)43-14-27(29,30)31)35-19-9-3-16(4-10-19)22(42)36-20(21(33)41)2-1-13-34-15-32;1-2/h3-10,15,20H,1-2,11-14H2,(H2,32,34)(H2,33,41)(H,36,42)(H2,35,37,38,39,40);2H2,1H3
• InChIKey: KEGULOVFUMPFBJ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 208.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.09
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine?

The IUPAC name of N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine (CID 144674506) is N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine.

What is the SMILES notation for N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine?

The canonical SMILES for N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine is CN.N/C=N/CCCC(NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(N)=O.

What is the InChIKey of N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine?

The InChIKey is KEGULOVFUMPFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N9O3.CH5N/c28-18-7-5-17(6-8-18)26(11-12-26)40-24-37-23(38-25(39-24)43-14-27(29,30)31)35-19-9-3-16(4-10-19)22(42)36-20(21(33)41)2-1-13-34-15-32;1-2/h3-10,15,20H,1-2,11-14H2,(H2,32,34)(H2,33,41)(H,36,42)(H2,35,37,38,39,40);2H2,1H3.

What are the key properties of N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine?

N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine has a molecular weight of 651.09 g/mol, XLogP of 3.24, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-5-(aminomethylideneamino)-1-oxopentan-2-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;methanamine is sourced from PubChem (CID 144674506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).