[(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid

C25H30ClN11O4 — CID 130364281

About [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid

[(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid (PubChem CID 130364281) has the molecular formula C25H30ClN11O4 and a molecular weight of 584.04 g/mol. Its IUPAC name is [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid
• PubChem CID: 130364281
• Molecular Formula: C25H30ClN11O4
• Molecular Weight: 584.04 g/mol
• Exact Mass: 583.22
• IUPAC Name: [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)O)C(N(C)C[C@H](O)CO)C3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C25H30ClN11O4/c1-3-29-22-23-30-10-15(9-28)37(23)34-24(33-22)31-18-6-14(8-27)7-19(21(18)26)36-5-4-17(32-25(40)41)20(12-36)35(2)11-16(39)13-38/h6-7,10,16-17,20,32,38-39H,3-5,11-13H2,1-2H3,(H,40,41)(H2,29,31,33,34)/t16-,17+,20?/m0/s1
• InChIKey: SGTWJEOXYSVCFT-QJNHQHDKSA-N
• XLogP: 1.20
• TPSA: 210.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.04
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid?

The IUPAC name of [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid (CID 130364281) is [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid.

What is the SMILES notation for [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid?

The canonical SMILES for [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid is CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)O)C(N(C)C[C@H](O)CO)C3)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid?

The InChIKey is SGTWJEOXYSVCFT-QJNHQHDKSA-N. The full InChI is InChI=1S/C25H30ClN11O4/c1-3-29-22-23-30-10-15(9-28)37(23)34-24(33-22)31-18-6-14(8-27)7-19(21(18)26)36-5-4-17(32-25(40)41)20(12-36)35(2)11-16(39)13-38/h6-7,10,16-17,20,32,38-39H,3-5,11-13H2,1-2H3,(H,40,41)(H2,29,31,33,34)/t16-,17+,20?/m0/s1.

What are the key properties of [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid?

[(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid has a molecular weight of 584.04 g/mol, XLogP of 1.20, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[[(2S)-2,3-dihydroxypropyl]-methylamino]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 130364281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).