methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane

C23H26ClN10O6PS — CID 159446565

About methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane

methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane (PubChem CID 159446565) has the molecular formula C23H26ClN10O6PS and a molecular weight of 637.02 g/mol. Its IUPAC name is methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane
• PubChem CID: 159446565
• Molecular Formula: C23H26ClN10O6PS
• Molecular Weight: 637.02 g/mol
• Exact Mass: 636.12
• IUPAC Name: methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@@H]1OP(=O)(O)O.S
• InChI: InChI=1S/C23H24ClN10O6P.H2S/c1-39-23(35)30-15-4-5-33(11-18(15)40-41(36,37)38)17-7-12(8-25)6-16(19(17)24)29-22-31-20(28-13-2-3-13)21-27-10-14(9-26)34(21)32-22;/h6-7,10,13,15,18H,2-5,11H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32);1H2/t15-,18-;/m0./s1
• InChIKey: LSVGMMGQXJPUGD-NKGQWRHHSA-N
• XLogP: 2.36
• TPSA: 223.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.02
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane?

The IUPAC name of methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane (CID 159446565) is methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane.

What is the SMILES notation for methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane?

The canonical SMILES for methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane is COC(=O)N[C@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@@H]1OP(=O)(O)O.S.

What is the InChIKey of methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane?

The InChIKey is LSVGMMGQXJPUGD-NKGQWRHHSA-N. The full InChI is InChI=1S/C23H24ClN10O6P.H2S/c1-39-23(35)30-15-4-5-33(11-18(15)40-41(36,37)38)17-7-12(8-25)6-16(19(17)24)29-22-31-20(28-13-2-3-13)21-27-10-14(9-26)34(21)32-22;/h6-7,10,13,15,18H,2-5,11H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32);1H2/t15-,18-;/m0./s1.

What are the key properties of methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane?

methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane has a molecular weight of 637.02 g/mol, XLogP of 2.36, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-phosphonooxypiperidin-4-yl]carbamate;sulfane is sourced from PubChem (CID 159446565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).