(15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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

C25H26FN7O2S — CID 118936993

IUPAC(15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Nc5cc(F)nc(OC6CCCN(C)C6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C25H26FN7O2S/c1-13-11-27-22-21-15-5-8-19(29-16(15)6-7-17(21)36-23(22)24(34)28-13)31-20-10-18(26)30-25(32-20)35-14-4-3-9-33(2)12-14/h5-8,10,13-14,27H,3-4,9,11-12H2,1-2H3,(H,28,34)(H,29,30,31,32)/t13-,14?/m1/s1
InChIKeyLCCRSNAYYXQSJN-KWCCSABGSA-N
MW507.60 g/mol
LogP4.14
Rot. Bonds4

About (15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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 118936993) has the molecular formula C25H26FN7O2S and a molecular weight of 507.60 g/mol. Its IUPAC name is (15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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 CID118936993
Molecular FormulaC25H26FN7O2S
Molecular Weight507.60 g/mol
Exact Mass507.19
IUPAC Name(15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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
SMILESC[C@@H]1CNc2c(sc3ccc4nc(Nc5cc(F)nc(OC6CCCN(C)C6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C25H26FN7O2S/c1-13-11-27-22-21-15-5-8-19(29-16(15)6-7-17(21)36-23(22)24(34)28-13)31-20-10-18(26)30-25(32-20)35-14-4-3-9-33(2)12-14/h5-8,10,13-14,27H,3-4,9,11-12H2,1-2H3,(H,28,34)(H,29,30,31,32)/t13-,14?/m1/s1
InChIKeyLCCRSNAYYXQSJN-KWCCSABGSA-N
XLogP4.14
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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 118936993) is (15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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 C[C@@H]1CNc2c(sc3ccc4nc(Nc5cc(F)nc(OC6CCCN(C)C6)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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 LCCRSNAYYXQSJN-KWCCSABGSA-N. The full InChI is InChI=1S/C25H26FN7O2S/c1-13-11-27-22-21-15-5-8-19(29-16(15)6-7-17(21)36-23(22)24(34)28-13)31-20-10-18(26)30-25(32-20)35-14-4-3-9-33(2)12-14/h5-8,10,13-14,27H,3-4,9,11-12H2,1-2H3,(H,28,34)(H,29,30,31,32)/t13-,14?/m1/s1.
What are the key properties of (15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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 507.60 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[[6-fluoro-2-(1-methylpiperidin-3-yl)oxypyrimidin-4-yl]amino]-15-methyl-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 118936993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).