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

C25H25FN12O2 — CID 146467930

IUPAC10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCc4ncn[nH]4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H25FN12O2/c26-18-12-16(40-14-21-28-15-29-33-21)3-4-19(18)36-8-5-35(6-9-36)7-10-37-23-17(13-30-37)24-31-22(20-2-1-11-39-20)34-38(24)25(27)32-23/h1-4,11-13,15H,5-10,14H2,(H2,27,32)(H,28,29,33)
InChIKeyKKRJJUZWGKRYBE-UHFFFAOYSA-N
MW544.56 g/mol
LogP1.97
Rot. Bonds8

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

10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 146467930) has the molecular formula C25H25FN12O2 and a molecular weight of 544.56 g/mol. Its IUPAC name is 10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID146467930
Molecular FormulaC25H25FN12O2
Molecular Weight544.56 g/mol
Exact Mass544.22
IUPAC Name10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCN(c3ccc(OCc4ncn[nH]4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H25FN12O2/c26-18-12-16(40-14-21-28-15-29-33-21)3-4-19(18)36-8-5-35(6-9-36)7-10-37-23-17(13-30-37)24-31-22(20-2-1-11-39-20)34-38(24)25(27)32-23/h1-4,11-13,15H,5-10,14H2,(H2,27,32)(H,28,29,33)
InChIKeyKKRJJUZWGKRYBE-UHFFFAOYSA-N
XLogP1.97
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 146467930) is 10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCN2CCN(c3ccc(OCc4ncn[nH]4)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is KKRJJUZWGKRYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN12O2/c26-18-12-16(40-14-21-28-15-29-33-21)3-4-19(18)36-8-5-35(6-9-36)7-10-37-23-17(13-30-37)24-31-22(20-2-1-11-39-20)34-38(24)25(27)32-23/h1-4,11-13,15H,5-10,14H2,(H2,27,32)(H,28,29,33).
What are the key properties of 10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 544.56 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-[2-fluoro-4-(1H-1,2,4-triazol-5-ylmethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 146467930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).