N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide

C26H30FN11O3 — CID 146468375

About N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide

N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide (PubChem CID 146468375) has the molecular formula C26H30FN11O3 and a molecular weight of 563.60 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide
• PubChem CID: 146468375
• Molecular Formula: C26H30FN11O3
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide
• SMILES: NCCNC(=O)COc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
• InChI: InChI=1S/C26H30FN11O3/c27-19-14-17(41-16-22(39)30-6-5-28)3-4-20(19)36-10-7-35(8-11-36)9-12-37-24-18(15-31-37)25-32-23(21-2-1-13-40-21)34-38(25)26(29)33-24/h1-4,13-15H,5-12,16,28H2,(H2,29,33)(H,30,39)
• InChIKey: KCZSPMNIKZZEAR-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 170.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide?

The IUPAC name of N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide (CID 146468375) is N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide?

The canonical SMILES for N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide is NCCNC(=O)COc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.

What is the InChIKey of N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide?

The InChIKey is KCZSPMNIKZZEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN11O3/c27-19-14-17(41-16-22(39)30-6-5-28)3-4-20(19)36-10-7-35(8-11-36)9-12-37-24-18(15-31-37)25-32-23(21-2-1-13-40-21)34-38(25)26(29)33-24/h1-4,13-15H,5-12,16,28H2,(H2,29,33)(H,30,39).

What are the key properties of N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide?

N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide has a molecular weight of 563.60 g/mol, XLogP of 0.73, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide is sourced from PubChem (CID 146468375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).