(15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C26H28FN7O2S — CID 166855175

IUPAC(15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCC[C@@H]1CNc2c(sc3ccc4nc(Nc5cc(F)nc(OC6CCCN(C)C6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C26H28FN7O2S/c1-3-14-12-28-23-22-16-6-9-20(30-17(16)7-8-18(22)37-24(23)25(35)29-14)32-21-11-19(27)31-26(33-21)36-15-5-4-10-34(2)13-15/h6-9,11,14-15,28H,3-5,10,12-13H2,1-2H3,(H,29,35)(H,30,31,32,33)/t14-,15?/m1/s1
InChIKeyRCEDSXFLTKTQOV-GICMACPYSA-N
MW521.62 g/mol
LogP4.53
Rot. Bonds5

About (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 166855175) has the molecular formula C26H28FN7O2S and a molecular weight of 521.62 g/mol. Its IUPAC name is (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID166855175
Molecular FormulaC26H28FN7O2S
Molecular Weight521.62 g/mol
Exact Mass521.20
IUPAC Name(15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESCC[C@@H]1CNc2c(sc3ccc4nc(Nc5cc(F)nc(OC6CCCN(C)C6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C26H28FN7O2S/c1-3-14-12-28-23-22-16-6-9-20(30-17(16)7-8-18(22)37-24(23)25(35)29-14)32-21-11-19(27)31-26(33-21)36-15-5-4-10-34(2)13-15/h6-9,11,14-15,28H,3-5,10,12-13H2,1-2H3,(H,29,35)(H,30,31,32,33)/t14-,15?/m1/s1
InChIKeyRCEDSXFLTKTQOV-GICMACPYSA-N
XLogP4.53
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 166855175) is (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is CC[C@@H]1CNc2c(sc3ccc4nc(Nc5cc(F)nc(OC6CCCN(C)C6)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is RCEDSXFLTKTQOV-GICMACPYSA-N. The full InChI is InChI=1S/C26H28FN7O2S/c1-3-14-12-28-23-22-16-6-9-20(30-17(16)7-8-18(22)37-24(23)25(35)29-14)32-21-11-19(27)31-26(33-21)36-15-5-4-10-34(2)13-15/h6-9,11,14-15,28H,3-5,10,12-13H2,1-2H3,(H,29,35)(H,30,31,32,33)/t14-,15?/m1/s1.
What are the key properties of (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 521.62 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-15-ethyl-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 166855175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).