[1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate

C33H42ClN15O5 — CID 123989429

About [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate

[1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate (PubChem CID 123989429) has the molecular formula C33H42ClN15O5 and a molecular weight of 764.25 g/mol. Its IUPAC name is [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate.

Molecular Properties

• Compound Name: [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate
• PubChem CID: 123989429
• Molecular Formula: C33H42ClN15O5
• Molecular Weight: 764.25 g/mol
• Exact Mass: 763.32
• IUPAC Name: [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CCC(NC(=O)OC)C(OC(=O)/C(=N/C(=O)C(N)CCCN=C(N)N)C(C)C)C3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C33H42ClN15O5/c1-5-40-27-28-42-15-19(14-36)49(28)47-32(46-27)43-22-11-18(13-35)12-23(25(22)34)48-10-8-21(44-33(52)53-4)24(16-48)54-30(51)26(17(2)3)45-29(50)20(37)7-6-9-41-31(38)39/h11-12,15,17,20-21,24H,5-10,16,37H2,1-4H3,(H,44,52)(H4,38,39,41)(H2,40,43,46,47)/b45-26+
• InChIKey: BQEBJTXQJHXQLF-JJHRWBALSA-N
• XLogP: 1.55
• TPSA: 302.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.25
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'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 [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate?

The IUPAC name of [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate (CID 123989429) is [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate.

What is the SMILES notation for [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate?

The canonical SMILES for [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate is CCNc1nc(Nc2cc(C#N)cc(N3CCC(NC(=O)OC)C(OC(=O)/C(=N/C(=O)C(N)CCCN=C(N)N)C(C)C)C3)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate?

The InChIKey is BQEBJTXQJHXQLF-JJHRWBALSA-N. The full InChI is InChI=1S/C33H42ClN15O5/c1-5-40-27-28-42-15-19(14-36)49(28)47-32(46-27)43-22-11-18(13-35)12-23(25(22)34)48-10-8-21(44-33(52)53-4)24(16-48)54-30(51)26(17(2)3)45-29(50)20(37)7-6-9-41-31(38)39/h11-12,15,17,20-21,24H,5-10,16,37H2,1-4H3,(H,44,52)(H4,38,39,41)(H2,40,43,46,47)/b45-26+.

What are the key properties of [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate?

[1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate has a molecular weight of 764.25 g/mol, XLogP of 1.55, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl] 2-[2-amino-5-(diaminomethylideneamino)pentanoyl]imino-3-methylbutanoate is sourced from PubChem (CID 123989429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).