2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide

C25H27ClN10O — CID 123994341

About 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide

2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide (PubChem CID 123994341) has the molecular formula C25H27ClN10O and a molecular weight of 519.01 g/mol. Its IUPAC name is 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide
• PubChem CID: 123994341
• Molecular Formula: C25H27ClN10O
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C4CCN(C(C)(C)C(N)=O)CC4)c3Cl)nn12
• InChI: InChI=1S/C25H27ClN10O/c1-25(2,23(28)37)35-8-6-15(7-9-35)17-10-14(12-27)11-18(20(17)26)32-24-33-21(31-16-4-5-16)22-30-13-19(29-3)36(22)34-24/h10-11,13,15-16H,4-9H2,1-2H3,(H2,28,37)(H2,31,32,33,34)
• InChIKey: YZITWQUFUWCSCO-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 141.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide?

The IUPAC name of 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide (CID 123994341) is 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide?

The canonical SMILES for 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(C#N)cc(C4CCN(C(C)(C)C(N)=O)CC4)c3Cl)nn12.

What is the InChIKey of 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide?

The InChIKey is YZITWQUFUWCSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN10O/c1-25(2,23(28)37)35-8-6-15(7-9-35)17-10-14(12-27)11-18(20(17)26)32-24-33-21(31-16-4-5-16)22-30-13-19(29-3)36(22)34-24/h10-11,13,15-16H,4-9H2,1-2H3,(H2,28,37)(H2,31,32,33,34).

What are the key properties of 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide?

2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide has a molecular weight of 519.01 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 123994341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).