[(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] (2S)-2,5-diaminopentanoate;dihydrochloride

C27H35Cl3N12O4 — CID 118890491

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] (2S)-2,5-diaminopentanoate;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] (2S)-2,5-diaminopentanoate;dihydrochloride (PubChem CID 118890491) has the molecular formula C27H35Cl3N12O4 and a molecular weight of 698.02 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] (2S)-2,5-diaminopentanoate;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] (2S)-2,5-diaminopentanoate;dihydrochloride
• PubChem CID: 118890491
• Molecular Formula: C27H35Cl3N12O4
• Molecular Weight: 698.02 g/mol
• Exact Mass: 696.20
• 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] (2S)-2,5-diaminopentanoate;dihydrochloride
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)[C@H](OC(=O)[C@@H](N)CCCN)C3)c2Cl)nn2c(C#N)cnc12.Cl.Cl
• InChI: InChI=1S/C27H33ClN12O4.2ClH/c1-3-33-23-24-34-13-16(12-31)40(24)38-26(37-23)35-19-9-15(11-30)10-20(22(19)28)39-8-6-18(36-27(42)43-2)21(14-39)44-25(41)17(32)5-4-7-29;;/h9-10,13,17-18,21H,3-8,14,29,32H2,1-2H3,(H,36,42)(H2,33,35,37,38);2*1H/t17-,18+,21+;;/m0../s1
• InChIKey: OXFOGFKZWQUVQQ-JQQZZYMLSA-N
• XLogP: 2.45
• TPSA: 234.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.02
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', '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] (2S)-2,5-diaminopentanoate;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] (2S)-2,5-diaminopentanoate;dihydrochloride (CID 118890491) 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] (2S)-2,5-diaminopentanoate;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] (2S)-2,5-diaminopentanoate;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] (2S)-2,5-diaminopentanoate;dihydrochloride is CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)[C@H](OC(=O)[C@@H](N)CCCN)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] (2S)-2,5-diaminopentanoate;dihydrochloride?

The InChIKey is OXFOGFKZWQUVQQ-JQQZZYMLSA-N. The full InChI is InChI=1S/C27H33ClN12O4.2ClH/c1-3-33-23-24-34-13-16(12-31)40(24)38-26(37-23)35-19-9-15(11-30)10-20(22(19)28)39-8-6-18(36-27(42)43-2)21(14-39)44-25(41)17(32)5-4-7-29;;/h9-10,13,17-18,21H,3-8,14,29,32H2,1-2H3,(H,36,42)(H2,33,35,37,38);2*1H/t17-,18+,21+;;/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] (2S)-2,5-diaminopentanoate;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] (2S)-2,5-diaminopentanoate;dihydrochloride has a molecular weight of 698.02 g/mol, XLogP of 2.45, 11 rotatable bonds, 5 hydrogen bond donors, and 15 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] (2S)-2,5-diaminopentanoate;dihydrochloride is sourced from PubChem (CID 118890491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).