[(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride

C33H46Cl3N13O5 — CID 118253495

About [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride

[(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride (PubChem CID 118253495) has the molecular formula C33H46Cl3N13O5 and a molecular weight of 811.18 g/mol. Its IUPAC name is [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride.

Molecular Properties

• Compound Name: [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride
• PubChem CID: 118253495
• Molecular Formula: C33H46Cl3N13O5
• Molecular Weight: 811.18 g/mol
• Exact Mass: 809.28
• IUPAC Name: [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)[C@H](OC(=O)C(NC(=O)[C@@H](N)CCCCN)C(C)C)C3)c2Cl)nn2c(C#N)cnc12.Cl.Cl
• InChI: InChI=1S/C33H44ClN13O5.2ClH/c1-5-39-28-29-40-16-20(15-37)47(29)45-32(44-28)41-23-12-19(14-36)13-24(26(23)34)46-11-9-22(42-33(50)51-4)25(17-46)52-31(49)27(18(2)3)43-30(48)21(38)8-6-7-10-35;;/h12-13,16,18,21-22,25,27H,5-11,17,35,38H2,1-4H3,(H,42,50)(H,43,48)(H2,39,41,44,45);2*1H/t21-,22+,25+,27?;;/m0../s1
• InChIKey: VBRDGOKNWUTIQM-AGQXRJSZSA-N
• XLogP: 2.98
• TPSA: 263.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.18
LogP ≤ 5	2.98
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'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride?

The IUPAC name of [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride (CID 118253495) is [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride.

What is the SMILES notation for [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride?

The canonical SMILES for [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride is CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)[C@H](OC(=O)C(NC(=O)[C@@H](N)CCCCN)C(C)C)C3)c2Cl)nn2c(C#N)cnc12.Cl.Cl.

What is the InChIKey of [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride?

The InChIKey is VBRDGOKNWUTIQM-AGQXRJSZSA-N. The full InChI is InChI=1S/C33H44ClN13O5.2ClH/c1-5-39-28-29-40-16-20(15-37)47(29)45-32(44-28)41-23-12-19(14-36)13-24(26(23)34)46-11-9-22(42-33(50)51-4)25(17-46)52-31(49)27(18(2)3)43-30(48)21(38)8-6-7-10-35;;/h12-13,16,18,21-22,25,27H,5-11,17,35,38H2,1-4H3,(H,42,50)(H,43,48)(H2,39,41,44,45);2*1H/t21-,22+,25+,27?;;/m0../s1.

What are the key properties of [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride?

[(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride has a molecular weight of 811.18 g/mol, XLogP of 2.98, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoate;dihydrochloride is sourced from PubChem (CID 118253495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).