methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate

C27H34ClN11O3 — CID 118253469

About methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate

methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate (PubChem CID 118253469) has the molecular formula C27H34ClN11O3 and a molecular weight of 596.10 g/mol. Its IUPAC name is methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate
• PubChem CID: 118253469
• Molecular Formula: C27H34ClN11O3
• Molecular Weight: 596.10 g/mol
• Exact Mass: 595.25
• IUPAC Name: methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate
• SMILES: CCNc1nc(Nc2cc(C#N)cc(N3CC[C@@H](NC(=O)OC)[C@H](N(C)CC(C)(C)O)C3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C27H34ClN11O3/c1-6-31-23-24-32-13-17(12-30)39(24)36-25(35-23)33-19-9-16(11-29)10-20(22(19)28)38-8-7-18(34-26(40)42-5)21(14-38)37(4)15-27(2,3)41/h9-10,13,18,21,41H,6-8,14-15H2,1-5H3,(H,34,40)(H2,31,33,35,36)/t18-,21-/m1/s1
• InChIKey: DBLLEAVMNIDKPA-WIYYLYMNSA-N
• XLogP: 2.70
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.10
LogP ≤ 5	2.70
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 methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate?

The IUPAC name of methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate (CID 118253469) is methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate.

What is the SMILES notation for methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate?

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

What is the InChIKey of methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate?

The InChIKey is DBLLEAVMNIDKPA-WIYYLYMNSA-N. The full InChI is InChI=1S/C27H34ClN11O3/c1-6-31-23-24-32-13-17(12-30)39(24)36-25(35-23)33-19-9-16(11-29)10-20(22(19)28)38-8-7-18(34-26(40)42-5)21(14-38)37(4)15-27(2,3)41/h9-10,13,18,21,41H,6-8,14-15H2,1-5H3,(H,34,40)(H2,31,33,35,36)/t18-,21-/m1/s1.

What are the key properties of methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate?

methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate has a molecular weight of 596.10 g/mol, XLogP of 2.70, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)-methylamino]piperidin-4-yl]carbamate is sourced from PubChem (CID 118253469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).