4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide

C26H34FN11O3 — CID 146467370

About 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide

4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide (PubChem CID 146467370) has the molecular formula C26H34FN11O3 and a molecular weight of 567.63 g/mol. Its IUPAC name is 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
• PubChem CID: 146467370
• Molecular Formula: C26H34FN11O3
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.28
• IUPAC Name: 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
• SMILES: CN(CCN1CCN(c2ccc(C(=O)NCCNCCO)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
• InChI: InChI=1S/C26H34FN11O3/c1-35(25-32-24(28)38-26(33-25)31-22(34-38)21-3-2-16-41-21)9-10-36-11-13-37(14-12-36)20-5-4-18(17-19(20)27)23(40)30-7-6-29-8-15-39/h2-5,16-17,29,39H,6-15H2,1H3,(H,30,40)(H2,28,31,32,33,34)
• InChIKey: KQTIWBKXYRMUSK-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 166.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?

The IUPAC name of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide (CID 146467370) is 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?

The canonical SMILES for 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide is CN(CCN1CCN(c2ccc(C(=O)NCCNCCO)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1.

What is the InChIKey of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?

The InChIKey is KQTIWBKXYRMUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN11O3/c1-35(25-32-24(28)38-26(33-25)31-22(34-38)21-3-2-16-41-21)9-10-36-11-13-37(14-12-36)20-5-4-18(17-19(20)27)23(40)30-7-6-29-8-15-39/h2-5,16-17,29,39H,6-15H2,1H3,(H,30,40)(H2,28,31,32,33,34).

What are the key properties of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide?

4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide has a molecular weight of 567.63 g/mol, XLogP of 0.07, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide is sourced from PubChem (CID 146467370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).