7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

C25H26FN9O3S — CID 135346580

IUPAC7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(OC4CNC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H26FN9O3S/c26-17-12-15(38-16-13-28-14-16)3-4-18(17)33-8-5-32(6-9-33)7-10-34-22-20(39-25(34)36)23-29-21(19-2-1-11-37-19)31-35(23)24(27)30-22/h1-4,11-12,16,28H,5-10,13-14H2,(H2,27,30)
InChIKeyPETBEWVGGXKFGD-UHFFFAOYSA-N
MW551.61 g/mol
LogP1.65
Rot. Bonds7

About 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one

7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (PubChem CID 135346580) has the molecular formula C25H26FN9O3S and a molecular weight of 551.61 g/mol. Its IUPAC name is 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.

Molecular Properties

Compound Name7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
PubChem CID135346580
Molecular FormulaC25H26FN9O3S
Molecular Weight551.61 g/mol
Exact Mass551.19
IUPAC Name7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
SMILESNc1nc2c(sc(=O)n2CCN2CCN(c3ccc(OC4CNC4)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C25H26FN9O3S/c26-17-12-15(38-16-13-28-14-16)3-4-18(17)33-8-5-32(6-9-33)7-10-34-22-20(39-25(34)36)23-29-21(19-2-1-11-37-19)31-35(23)24(27)30-22/h1-4,11-12,16,28H,5-10,13-14H2,(H2,27,30)
InChIKeyPETBEWVGGXKFGD-UHFFFAOYSA-N
XLogP1.65
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The IUPAC name of 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one (CID 135346580) is 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one.
What is the SMILES notation for 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The canonical SMILES for 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(OC4CNC4)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
The InChIKey is PETBEWVGGXKFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O3S/c26-17-12-15(38-16-13-28-14-16)3-4-18(17)33-8-5-32(6-9-33)7-10-34-22-20(39-25(34)36)23-29-21(19-2-1-11-37-19)31-35(23)24(27)30-22/h1-4,11-12,16,28H,5-10,13-14H2,(H2,27,30).
What are the key properties of 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one?
7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one has a molecular weight of 551.61 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-10-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one is sourced from PubChem (CID 135346580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).