2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine

C20H20ClF2N9O — CID 123408504

About 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 123408504) has the molecular formula C20H20ClF2N9O and a molecular weight of 475.89 g/mol. Its IUPAC name is 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 123408504
• Molecular Formula: C20H20ClF2N9O
• Molecular Weight: 475.89 g/mol
• Exact Mass: 475.14
• IUPAC Name: 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(OC(F)F)cc(N4CCNCC4)c3Cl)nn12
• InChI: InChI=1S/C20H20ClF2N9O/c1-24-15-10-26-18-17(27-11-2-3-11)29-20(30-32(15)18)28-13-8-12(33-19(22)23)9-14(16(13)21)31-6-4-25-5-7-31/h8-11,19,25H,2-7H2,(H2,27,28,29,30)
• InChIKey: PMRBZIZDOOPJLQ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 96.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.89
LogP ≤ 5	3.66
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-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine (CID 123408504) is 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine is [C-]#[N+]c1cnc2c(NC3CC3)nc(Nc3cc(OC(F)F)cc(N4CCNCC4)c3Cl)nn12.

What is the InChIKey of 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is PMRBZIZDOOPJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N9O/c1-24-15-10-26-18-17(27-11-2-3-11)29-20(30-32(15)18)28-13-8-12(33-19(22)23)9-14(16(13)21)31-6-4-25-5-7-31/h8-11,19,25H,2-7H2,(H2,27,28,29,30).

What are the key properties of 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine?

2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 475.89 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 123408504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).