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

C24H28ClN11O2 — CID 118263004

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

N-[2-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-oxoethyl]acetamide (PubChem CID 118263004) has the molecular formula C24H28ClN11O2 and a molecular weight of 538.02 g/mol. Its IUPAC name is N-[2-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-oxoethyl]acetamide
• PubChem CID: 118263004
• Molecular Formula: C24H28ClN11O2
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[2-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-oxoethyl]acetamide
• SMILES: [H]/N=C/c1cc(Nc2nc(NC3CC3)c3ncc(/C=N/[H])n3n2)c(Cl)c(N2CCN(C(=O)CNC(C)=O)CC2)c1
• InChI: InChI=1S/C24H28ClN11O2/c1-14(37)28-13-20(38)35-6-4-34(5-7-35)19-9-15(10-26)8-18(21(19)25)31-24-32-22(30-16-2-3-16)23-29-12-17(11-27)36(23)33-24/h8-12,16,26-27H,2-7,13H2,1H3,(H,28,37)(H2,30,31,32,33)/b26-10+,27-11+
• InChIKey: MSOGHYRPINPUJD-XCHCQHLDSA-N
• XLogP: 1.88
• TPSA: 167.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-oxoethyl]acetamide (CID 118263004) is N-[2-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-oxoethyl]acetamide.

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

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

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

The InChIKey is MSOGHYRPINPUJD-XCHCQHLDSA-N. The full InChI is InChI=1S/C24H28ClN11O2/c1-14(37)28-13-20(38)35-6-4-34(5-7-35)19-9-15(10-26)8-18(21(19)25)31-24-32-22(30-16-2-3-16)23-29-12-17(11-27)36(23)33-24/h8-12,16,26-27H,2-7,13H2,1H3,(H,28,37)(H2,30,31,32,33)/b26-10+,27-11+.

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

N-[2-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 538.02 g/mol, XLogP of 1.88, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 118263004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).