tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid

C43H57ClN10O4Si — CID 86708499

About tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid

tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid (PubChem CID 86708499) has the molecular formula C43H57ClN10O4Si and a molecular weight of 841.53 g/mol. Its IUPAC name is tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid
• PubChem CID: 86708499
• Molecular Formula: C43H57ClN10O4Si
• Molecular Weight: 841.53 g/mol
• Exact Mass: 840.40
• IUPAC Name: tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid
• SMILES: COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CC[C@@H](N(C(=O)O)C(C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1
• InChI: InChI=1S/C43H57ClN10O4Si/c1-26(2)59(27(3)4,28(5)6)58-37-25-51(18-17-35(37)53(42(55)56)43(7,8)9)36-20-30(21-45)19-34(38(36)44)48-41-49-40(39-47-23-32(22-46)54(39)50-41)52(31-13-14-31)24-29-11-15-33(57-10)16-12-29/h11-12,15-16,19-20,23,26-28,31,35,37H,13-14,17-18,24-25H2,1-10H3,(H,48,50)(H,55,56)/t35-,37-/m1/s1
• InChIKey: BJFGEETXZPSWKD-ZEEKBPLESA-N
• XLogP: 9.36
• TPSA: 168.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.53
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid?

The IUPAC name of tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid (CID 86708499) is tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid is COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CC[C@@H](N(C(=O)O)C(C)(C)C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1.

What is the InChIKey of tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid?

The InChIKey is BJFGEETXZPSWKD-ZEEKBPLESA-N. The full InChI is InChI=1S/C43H57ClN10O4Si/c1-26(2)59(27(3)4,28(5)6)58-37-25-51(18-17-35(37)53(42(55)56)43(7,8)9)36-20-30(21-45)19-34(38(36)44)48-41-49-40(39-47-23-32(22-46)54(39)50-41)52(31-13-14-31)24-29-11-15-33(57-10)16-12-29/h11-12,15-16,19-20,23,26-28,31,35,37H,13-14,17-18,24-25H2,1-10H3,(H,48,50)(H,55,56)/t35-,37-/m1/s1.

What are the key properties of tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid?

tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid has a molecular weight of 841.53 g/mol, XLogP of 9.36, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid is sourced from PubChem (CID 86708499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).