(15S)-5-[[6-fluoro-2-[(3S)-oxolan-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

C23H21FN6O3S — CID 142431444

IUPAC(15S)-5-[[6-fluoro-2-[(3S)-oxolan-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(O[C@H]6CCOC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C23H21FN6O3S/c1-11-9-25-20-19-13-2-5-17(27-14(13)3-4-15(19)34-21(20)22(31)26-11)29-18-8-16(24)28-23(30-18)33-12-6-7-32-10-12/h2-5,8,11-12,25H,6-7,9-10H2,1H3,(H,26,31)(H,27,28,29,30)/t11-,12-/m0/s1
InChIKeyGIFAJHOCMLHJDR-RYUDHWBXSA-N
MW480.53 g/mol
LogP3.83
Rot. Bonds4

About (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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

(15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 142431444) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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(15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 CID142431444
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name(15S)-5-[[6-fluoro-2-[(3S)-oxolan-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(O[C@H]6CCOC6)n5)ccc4c23)C(=O)N1
InChIInChI=1S/C23H21FN6O3S/c1-11-9-25-20-19-13-2-5-17(27-14(13)3-4-15(19)34-21(20)22(31)26-11)29-18-8-16(24)28-23(30-18)33-12-6-7-32-10-12/h2-5,8,11-12,25H,6-7,9-10H2,1H3,(H,26,31)(H,27,28,29,30)/t11-,12-/m0/s1
InChIKeyGIFAJHOCMLHJDR-RYUDHWBXSA-N
XLogP3.83
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 142431444) is (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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(O[C@H]6CCOC6)n5)ccc4c23)C(=O)N1.
What is the InChIKey of (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 GIFAJHOCMLHJDR-RYUDHWBXSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-11-9-25-20-19-13-2-5-17(27-14(13)3-4-15(19)34-21(20)22(31)26-11)29-18-8-16(24)28-23(30-18)33-12-6-7-32-10-12/h2-5,8,11-12,25H,6-7,9-10H2,1H3,(H,26,31)(H,27,28,29,30)/t11-,12-/m0/s1.
What are the key properties of (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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?
(15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 480.53 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-5-[[6-fluoro-2-[(3S)-oxolan-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 142431444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).