oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate

C25H25ClN10O4 — CID 72948682

About oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate

oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 72948682) has the molecular formula C25H25ClN10O4 and a molecular weight of 564.99 g/mol. Its IUPAC name is oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• PubChem CID: 72948682
• Molecular Formula: C25H25ClN10O4
• Molecular Weight: 564.99 g/mol
• Exact Mass: 564.17
• IUPAC Name: oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• SMILES: N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@@H](NC(=O)OC3COC3)[C@H](O)C2)c1
• InChI: InChI=1S/C25H25ClN10O4/c26-21-18(31-24-33-22(30-14-1-2-14)23-29-9-15(8-28)36(23)34-24)5-13(7-27)6-19(21)35-4-3-17(20(37)10-35)32-25(38)40-16-11-39-12-16/h5-6,9,14,16-17,20,37H,1-4,10-12H2,(H,32,38)(H2,30,31,33,34)/t17-,20-/m1/s1
• InChIKey: UHQWLOYGKGHCMN-YLJYHZDGSA-N
• XLogP: 1.90
• TPSA: 185.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.99
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
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 oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The IUPAC name of oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (CID 72948682) is oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

What is the SMILES notation for oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The canonical SMILES for oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@@H](NC(=O)OC3COC3)[C@H](O)C2)c1.

What is the InChIKey of oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The InChIKey is UHQWLOYGKGHCMN-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H25ClN10O4/c26-21-18(31-24-33-22(30-14-1-2-14)23-29-9-15(8-28)36(23)34-24)5-13(7-27)6-19(21)35-4-3-17(20(37)10-35)32-25(38)40-16-11-39-12-16/h5-6,9,14,16-17,20,37H,1-4,10-12H2,(H,32,38)(H2,30,31,33,34)/t17-,20-/m1/s1.

What are the key properties of oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 564.99 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for oxetan-3-yl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 72948682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).