[4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate

C38H39FN8O4S — CID 86684158

IUPAC[4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3[nH]cnc3n2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C38H39FN8O4S/c1-22(48)51-20-30-29(16-23(39)17-31(30)47-11-10-28-27-4-2-3-5-32(27)52-34(28)38(47)49)35-43-36-33(40-21-41-36)37(44-35)42-24-6-8-25(9-7-24)45-12-14-46(15-13-45)26-18-50-19-26/h6-9,16-17,21,26H,2-5,10-15,18-20H2,1H3,(H2,40,41,42,43,44)
InChIKeyOBIBVACSMWLPSL-UHFFFAOYSA-N
MW722.85 g/mol
LogP5.63
Rot. Bonds8

About [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate

[4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate (PubChem CID 86684158) has the molecular formula C38H39FN8O4S and a molecular weight of 722.85 g/mol. Its IUPAC name is [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate.

Molecular Properties

Compound Name[4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
PubChem CID86684158
Molecular FormulaC38H39FN8O4S
Molecular Weight722.85 g/mol
Exact Mass722.28
IUPAC Name[4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3[nH]cnc3n2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C38H39FN8O4S/c1-22(48)51-20-30-29(16-23(39)17-31(30)47-11-10-28-27-4-2-3-5-32(27)52-34(28)38(47)49)35-43-36-33(40-21-41-36)37(44-35)42-24-6-8-25(9-7-24)45-12-14-46(15-13-45)26-18-50-19-26/h6-9,16-17,21,26H,2-5,10-15,18-20H2,1H3,(H2,40,41,42,43,44)
InChIKeyOBIBVACSMWLPSL-UHFFFAOYSA-N
XLogP5.63
TPSA128.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The IUPAC name of [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate (CID 86684158) is [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate.
What is the SMILES notation for [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The canonical SMILES for [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3[nH]cnc3n2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.
What is the InChIKey of [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
The InChIKey is OBIBVACSMWLPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN8O4S/c1-22(48)51-20-30-29(16-23(39)17-31(30)47-11-10-28-27-4-2-3-5-32(27)52-34(28)38(47)49)35-43-36-33(40-21-41-36)37(44-35)42-24-6-8-25(9-7-24)45-12-14-46(15-13-45)26-18-50-19-26/h6-9,16-17,21,26H,2-5,10-15,18-20H2,1H3,(H2,40,41,42,43,44).
What are the key properties of [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate?
[4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate has a molecular weight of 722.85 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 86684158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).