2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane

C107H140F2IN25O7Si2 — CID 158312739

IUPAC2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane
SMILESC.C.C.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3[nH]cnc3n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3ncn(COCC[Si](C)(C)C)c3n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.C[Si](C)(C)CCOCn1cnc2c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)nc(I)nc21
InChIInChI=1S/C43H54FN9O3Si.C37H40FN9O2.C24H34IN7O2Si.3CH4/c1-5-34-35(23-30(44)24-37(34)53-19-18-52-36-9-7-6-8-29(36)22-38(52)43(53)54)40-47-41(39-42(48-40)51(27-45-39)28-55-20-21-57(2,3)4)46-31-10-12-32(13-11-31)49-14-16-50(17-15-49)33-25-56-26-33;1-2-28-29(18-24(38)19-31(28)47-16-15-46-30-6-4-3-5-23(30)17-32(46)37(47)48)34-42-35-33(39-22-40-35)36(43-34)41-25-7-9-26(10-8-25)44-11-13-45(14-12-44)27-20-49-21-27;1-35(2,3)13-12-33-17-32-16-26-21-22(28-24(25)29-23(21)32)27-18-4-6-19(7-5-18)30-8-10-31(11-9-30)20-14-34-15-20;;;/h10-13,22-24,27,33H,5-9,14-21,25-26,28H2,1-4H3,(H,46,47,48);7-10,17-19,22,27H,2-6,11-16,20-21H2,1H3,(H2,39,40,41,42,43);4-7,16,20H,8-15,17H2,1-3H3,(H,27,28,29);3*1H4
InChIKeyGNWKTIRZRRDRSP-UHFFFAOYSA-N
MW2109.54 g/mol
LogP18.35
Rot. Bonds28

About 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane

2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane (PubChem CID 158312739) has the molecular formula C107H140F2IN25O7Si2 and a molecular weight of 2109.54 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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane
PubChem CID158312739
Molecular FormulaC107H140F2IN25O7Si2
Molecular Weight2109.54 g/mol
Exact Mass2107.99
IUPAC Name2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane
SMILESC.C.C.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3[nH]cnc3n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3ncn(COCC[Si](C)(C)C)c3n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.C[Si](C)(C)CCOCn1cnc2c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)nc(I)nc21
InChIInChI=1S/C43H54FN9O3Si.C37H40FN9O2.C24H34IN7O2Si.3CH4/c1-5-34-35(23-30(44)24-37(34)53-19-18-52-36-9-7-6-8-29(36)22-38(52)43(53)54)40-47-41(39-42(48-40)51(27-45-39)28-55-20-21-57(2,3)4)46-31-10-12-32(13-11-31)49-14-16-50(17-15-49)33-25-56-26-33;1-2-28-29(18-24(38)19-31(28)47-16-15-46-30-6-4-3-5-23(30)17-32(46)37(47)48)34-42-35-33(39-22-40-35)36(43-34)41-25-7-9-26(10-8-25)44-11-13-45(14-12-44)27-20-49-21-27;1-35(2,3)13-12-33-17-32-16-26-21-22(28-24(25)29-23(21)32)27-18-4-6-19(7-5-18)30-8-10-31(11-9-30)20-14-34-15-20;;;/h10-13,22-24,27,33H,5-9,14-21,25-26,28H2,1-4H3,(H,46,47,48);7-10,17-19,22,27H,2-6,11-16,20-21H2,1H3,(H2,39,40,41,42,43);4-7,16,20H,8-15,17H2,1-3H3,(H,27,28,29);3*1H4
InChIKeyGNWKTIRZRRDRSP-UHFFFAOYSA-N
XLogP18.35
TPSA293.82 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002109.54
LogP ≤ 518.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

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'}, {'alert_name': 'iodine', '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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane (CID 158312739) is 2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane is C.C.C.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3[nH]cnc3n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.CCc1c(-c2nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c3ncn(COCC[Si](C)(C)C)c3n2)cc(F)cc1N1CCn2c(cc3c2CCCC3)C1=O.C[Si](C)(C)CCOCn1cnc2c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)nc(I)nc21.
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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane?
The InChIKey is GNWKTIRZRRDRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54FN9O3Si.C37H40FN9O2.C24H34IN7O2Si.3CH4/c1-5-34-35(23-30(44)24-37(34)53-19-18-52-36-9-7-6-8-29(36)22-38(52)43(53)54)40-47-41(39-42(48-40)51(27-45-39)28-55-20-21-57(2,3)4)46-31-10-12-32(13-11-31)49-14-16-50(17-15-49)33-25-56-26-33;1-2-28-29(18-24(38)19-31(28)47-16-15-46-30-6-4-3-5-23(30)17-32(46)37(47)48)34-42-35-33(39-22-40-35)36(43-34)41-25-7-9-26(10-8-25)44-11-13-45(14-12-44)27-20-49-21-27;1-35(2,3)13-12-33-17-32-16-26-21-22(28-24(25)29-23(21)32)27-18-4-6-19(7-5-18)30-8-10-31(11-9-30)20-14-34-15-20;;;/h10-13,22-24,27,33H,5-9,14-21,25-26,28H2,1-4H3,(H,46,47,48);7-10,17-19,22,27H,2-6,11-16,20-21H2,1H3,(H2,39,40,41,42,43);4-7,16,20H,8-15,17H2,1-3H3,(H,27,28,29);3*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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane?
2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane has a molecular weight of 2109.54 g/mol, XLogP of 18.35, 28 rotatable bonds, 4 hydrogen bond donors, and 29 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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-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]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one;2-iodo-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-9-(2-trimethylsilylethoxymethyl)purin-6-amine;methane is sourced from PubChem (CID 158312739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).