1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone

C25H31ClN10O2 — CID 118263008

About 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone

1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone (PubChem CID 118263008) has the molecular formula C25H31ClN10O2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone
• PubChem CID: 118263008
• Molecular Formula: C25H31ClN10O2
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.23
• IUPAC Name: 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone
• SMILES: [H]/N=C/c1cc(Nc2nc(NC3CC3)c3ncc(/C=N/[H])n3n2)c(Cl)c(N2CCN(C(=O)COCCC)CC2)c1
• InChI: InChI=1S/C25H31ClN10O2/c1-2-9-38-15-21(37)35-7-5-34(6-8-35)20-11-16(12-27)10-19(22(20)26)31-25-32-23(30-17-3-4-17)24-29-14-18(13-28)36(24)33-25/h10-14,17,27-28H,2-9,15H2,1H3,(H2,30,31,32,33)/b27-12+,28-13+
• InChIKey: DRFHQHVZJDAZOC-ZDMXEENZSA-N
• XLogP: 3.17
• TPSA: 147.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone?

The IUPAC name of 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone (CID 118263008) is 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone.

What is the SMILES notation for 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone?

The canonical SMILES for 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone is [H]/N=C/c1cc(Nc2nc(NC3CC3)c3ncc(/C=N/[H])n3n2)c(Cl)c(N2CCN(C(=O)COCCC)CC2)c1.

What is the InChIKey of 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone?

The InChIKey is DRFHQHVZJDAZOC-ZDMXEENZSA-N. The full InChI is InChI=1S/C25H31ClN10O2/c1-2-9-38-15-21(37)35-7-5-34(6-8-35)20-11-16(12-27)10-19(22(20)26)31-25-32-23(30-17-3-4-17)24-29-14-18(13-28)36(24)33-25/h10-14,17,27-28H,2-9,15H2,1H3,(H2,30,31,32,33)/b27-12+,28-13+.

What are the key properties of 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone?

1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone has a molecular weight of 539.04 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-propoxyethanone is sourced from PubChem (CID 118263008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).