2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane

C82H100F2N16O5S2Si — CID 160903154

IUPAC2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane
SMILESC.C.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3[nH]cnc3n2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3ncn(COCC[Si](C)(C)C)c3n2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C43H53FN8O3SSi.C37H39FN8O2S.2CH4/c1-5-32-35(22-28(44)23-36(32)52-15-14-34-33-8-6-7-9-37(33)56-39(34)43(52)53)40-47-41(38-42(48-40)51(26-45-38)27-54-20-21-57(2,3)4)46-29-10-12-30(13-11-29)49-16-18-50(19-17-49)31-24-55-25-31;1-2-26-29(17-22(38)18-30(26)46-12-11-28-27-5-3-4-6-31(27)49-33(28)37(46)47)34-42-35-32(39-21-40-35)36(43-34)41-23-7-9-24(10-8-23)44-13-15-45(16-14-44)25-19-48-20-25;;/h10-13,22-23,26,31H,5-9,14-21,24-25,27H2,1-4H3,(H,46,47,48);7-10,17-18,21,25H,2-6,11-16,19-20H2,1H3,(H2,39,40,41,42,43);2*1H4
InChIKeySPTXVRZFUFYDLT-UHFFFAOYSA-N
MW1520.02 g/mol
LogP15.32
Rot. Bonds19

About 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane

2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane (PubChem CID 160903154) has the molecular formula C82H100F2N16O5S2Si and a molecular weight of 1520.02 g/mol. Its IUPAC name is 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane.

Molecular Properties

Compound Name2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane
PubChem CID160903154
Molecular FormulaC82H100F2N16O5S2Si
Molecular Weight1520.02 g/mol
Exact Mass1518.72
IUPAC Name2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane
SMILESC.C.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3[nH]cnc3n2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3ncn(COCC[Si](C)(C)C)c3n2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O
InChIInChI=1S/C43H53FN8O3SSi.C37H39FN8O2S.2CH4/c1-5-32-35(22-28(44)23-36(32)52-15-14-34-33-8-6-7-9-37(33)56-39(34)43(52)53)40-47-41(38-42(48-40)51(26-45-38)27-54-20-21-57(2,3)4)46-29-10-12-30(13-11-29)49-16-18-50(19-17-49)31-24-55-25-31;1-2-26-29(17-22(38)18-30(26)46-12-11-28-27-5-3-4-6-31(27)49-33(28)37(46)47)34-42-35-32(39-21-40-35)36(43-34)41-23-7-9-24(10-8-23)44-13-15-45(16-14-44)25-19-48-20-25;;/h10-13,22-23,26,31H,5-9,14-21,24-25,27H2,1-4H3,(H,46,47,48);7-10,17-18,21,25H,2-6,11-16,19-20H2,1H3,(H2,39,40,41,42,43);2*1H4
InChIKeySPTXVRZFUFYDLT-UHFFFAOYSA-N
XLogP15.32
TPSA203.39 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.02
LogP ≤ 515.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane?
The IUPAC name of 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane (CID 160903154) is 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane.
What is the SMILES notation for 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane?
The canonical SMILES for 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane is C.C.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3[nH]cnc3n2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3ncn(COCC[Si](C)(C)C)c3n2)cc(F)cc1N1CCc2c(sc3c2CCCC3)C1=O.
What is the InChIKey of 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane?
The InChIKey is SPTXVRZFUFYDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53FN8O3SSi.C37H39FN8O2S.2CH4/c1-5-32-35(22-28(44)23-36(32)52-15-14-34-33-8-6-7-9-37(33)56-39(34)43(52)53)40-47-41(38-42(48-40)51(26-45-38)27-54-20-21-57(2,3)4)46-29-10-12-30(13-11-29)49-16-18-50(19-17-49)31-24-55-25-31;1-2-26-29(17-22(38)18-30(26)46-12-11-28-27-5-3-4-6-31(27)49-33(28)37(46)47)34-42-35-32(39-21-40-35)36(43-34)41-23-7-9-24(10-8-23)44-13-15-45(16-14-44)25-19-48-20-25;;/h10-13,22-23,26,31H,5-9,14-21,24-25,27H2,1-4H3,(H,46,47,48);7-10,17-18,21,25H,2-6,11-16,19-20H2,1H3,(H2,39,40,41,42,43);2*1H4.
What are the key properties of 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane?
2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane has a molecular weight of 1520.02 g/mol, XLogP of 15.32, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane is sourced from PubChem (CID 160903154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).