methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate

C23H26FN9O2 — CID 176566949

About methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate

methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate (PubChem CID 176566949) has the molecular formula C23H26FN9O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate
• PubChem CID: 176566949
• Molecular Formula: C23H26FN9O2
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.22
• IUPAC Name: methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate
• SMILES: COC(=O)Nc1cc(N2CC(C)NC(C)C2)cc(C#N)c1/C(N)=N/c1cc(F)c2nc(C)nn2c1
• InChI: InChI=1S/C23H26FN9O2/c1-12-9-32(10-13(2)27-12)17-5-15(8-25)20(19(7-17)30-23(34)35-4)21(26)29-16-6-18(24)22-28-14(3)31-33(22)11-16/h5-7,11-13,27H,9-10H2,1-4H3,(H2,26,29)(H,30,34)
• InChIKey: DSVPQIHCOCAGPT-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 145.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate?

The IUPAC name of methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate (CID 176566949) is methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate?

The canonical SMILES for methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate is COC(=O)Nc1cc(N2CC(C)NC(C)C2)cc(C#N)c1/C(N)=N/c1cc(F)c2nc(C)nn2c1.

What is the InChIKey of methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate?

The InChIKey is DSVPQIHCOCAGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN9O2/c1-12-9-32(10-13(2)27-12)17-5-15(8-25)20(19(7-17)30-23(34)35-4)21(26)29-16-6-18(24)22-28-14(3)31-33(22)11-16/h5-7,11-13,27H,9-10H2,1-4H3,(H2,26,29)(H,30,34).

What are the key properties of methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate?

methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate has a molecular weight of 479.52 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-cyano-5-(3,5-dimethylpiperazin-1-yl)-2-[N'-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamimidoyl]phenyl]carbamate is sourced from PubChem (CID 176566949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).