5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine

C26H26FN11O2 — CID 146468842

IUPAC5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCc4ncn[nH]4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C26H26FN11O2/c27-19-12-17(40-15-24-29-16-30-33-24)3-4-21(19)36-8-5-35(6-9-36)7-10-37-25-18(14-31-37)22-13-20(23-2-1-11-39-23)34-38(22)26(28)32-25/h1-4,11-14,16H,5-10,15H2,(H2,28,32)(H,29,30,33)
InChIKeyBRRSMUNEGOCGGY-UHFFFAOYSA-N
MW543.57 g/mol
LogP2.58
Rot. Bonds8

About 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine

5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine (PubChem CID 146468842) has the molecular formula C26H26FN11O2 and a molecular weight of 543.57 g/mol. Its IUPAC name is 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound Name5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
PubChem CID146468842
Molecular FormulaC26H26FN11O2
Molecular Weight543.57 g/mol
Exact Mass543.23
IUPAC Name5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCc4ncn[nH]4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C26H26FN11O2/c27-19-12-17(40-15-24-29-16-30-33-24)3-4-21(19)36-8-5-35(6-9-36)7-10-37-25-18(14-31-37)22-13-20(23-2-1-11-39-23)34-38(22)26(28)32-25/h1-4,11-14,16H,5-10,15H2,(H2,28,32)(H,29,30,33)
InChIKeyBRRSMUNEGOCGGY-UHFFFAOYSA-N
XLogP2.58
TPSA144.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine (CID 146468842) is 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine is Nc1nc2c(cnn2CCN2CCN(c3ccc(OCc4ncn[nH]4)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
The InChIKey is BRRSMUNEGOCGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN11O2/c27-19-12-17(40-15-24-29-16-30-33-24)3-4-21(19)36-8-5-35(6-9-36)7-10-37-25-18(14-31-37)22-13-20(23-2-1-11-39-23)34-38(22)26(28)32-25/h1-4,11-14,16H,5-10,15H2,(H2,28,32)(H,29,30,33).
What are the key properties of 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine?
5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine has a molecular weight of 543.57 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-4,5,7,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 146468842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).