methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate

C22H25ClN10O4 — CID 123859415

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

methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (PubChem CID 123859415) has the molecular formula C22H25ClN10O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• PubChem CID: 123859415
• Molecular Formula: C22H25ClN10O4
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.17
• IUPAC Name: methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
• SMILES: CCNc1nc(Nc2cc(C(N)=O)cc(N3CCC(NC(=O)OC)C(O)C3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C22H25ClN10O4/c1-3-26-19-20-27-9-12(8-24)33(20)31-21(30-19)28-14-6-11(18(25)35)7-15(17(14)23)32-5-4-13(16(34)10-32)29-22(36)37-2/h6-7,9,13,16,34H,3-5,10H2,1-2H3,(H2,25,35)(H,29,36)(H2,26,28,30,31)
• InChIKey: JXINKBIWPQODRY-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 195.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate?

The IUPAC name of methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate (CID 123859415) is methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is CCNc1nc(Nc2cc(C(N)=O)cc(N3CCC(NC(=O)OC)C(O)C3)c2Cl)nn2c(C#N)cnc12.

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

The InChIKey is JXINKBIWPQODRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN10O4/c1-3-26-19-20-27-9-12(8-24)33(20)31-21(30-19)28-14-6-11(18(25)35)7-15(17(14)23)32-5-4-13(16(34)10-32)29-22(36)37-2/h6-7,9,13,16,34H,3-5,10H2,1-2H3,(H2,25,35)(H,29,36)(H2,26,28,30,31).

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

methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate has a molecular weight of 528.96 g/mol, XLogP of 1.22, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[5-carbamoyl-2-chloro-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate is sourced from PubChem (CID 123859415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).