3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane

C140H163BrCl2F12N22O19P2 — CID 167655683

IUPAC3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane
SMILESC.C.C.C.C#CCCCCO.COc1cc(N2CCC(N3CCN(CCCCC#Cc4cc(C(F)(F)F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.O=C1CCC(N2Cc3c(Br)cc(C(F)(F)F)cc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(C#CCCCCO)cc(C(F)(F)F)cc3C2=O)C(=O)N1.O=CCCCC#Cc1cc(C(F)(F)F)cc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C48H54ClF3N9O5P.C28H37ClN7O2P.C20H19F3N2O4.C20H17F3N2O4.C14H10BrF3N2O3.C6H10O.4CH4/c1-66-41-28-34(13-14-38(41)55-47-53-29-37(49)44(57-47)54-39-11-7-8-12-42(39)67(2,3)65)59-20-17-33(18-21-59)60-24-22-58(23-25-60)19-9-5-4-6-10-31-26-32(48(50,51)52)27-35-36(31)30-61(46(35)64)40-15-16-43(62)56-45(40)63;1-38-25-18-21(35-14-10-20(11-15-35)36-16-12-30-13-17-36)8-9-23(25)33-28-31-19-22(29)27(34-28)32-24-6-4-5-7-26(24)39(2,3)37;2*21-20(22,23)13-9-12(5-3-1-2-4-8-26)15-11-25(19(29)14(15)10-13)16-6-7-17(27)24-18(16)28;15-9-4-6(14(16,17)18)3-7-8(9)5-20(13(7)23)10-1-2-11(21)19-12(10)22;1-2-3-4-5-6-7;;;;/h7-8,11-14,26-29,33,40H,4-5,9,15-25,30H2,1-3H3,(H,56,62,63)(H2,53,54,55,57);4-9,18-20,30H,10-17H2,1-3H3,(H2,31,32,33,34);9-10,16,26H,1-2,4,6-8,11H2,(H,24,27,28);8-10,16H,1-2,4,6-7,11H2,(H,24,27,28);3-4,10H,1-2,5H2,(H,19,21,22);1,7H,3-6H2;4*1H4
InChIKeyRFLCKWWJNZDCKG-UHFFFAOYSA-N
MW2898.71 g/mol
LogP21.93
Rot. Bonds33

About 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane

3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane (PubChem CID 167655683) has the molecular formula C140H163BrCl2F12N22O19P2 and a molecular weight of 2898.71 g/mol. Its IUPAC name is 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane.

Molecular Properties

Compound Name3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane
PubChem CID167655683
Molecular FormulaC140H163BrCl2F12N22O19P2
Molecular Weight2898.71 g/mol
Exact Mass2895.03
IUPAC Name3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane
SMILESC.C.C.C.C#CCCCCO.COc1cc(N2CCC(N3CCN(CCCCC#Cc4cc(C(F)(F)F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.O=C1CCC(N2Cc3c(Br)cc(C(F)(F)F)cc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(C#CCCCCO)cc(C(F)(F)F)cc3C2=O)C(=O)N1.O=CCCCC#Cc1cc(C(F)(F)F)cc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C48H54ClF3N9O5P.C28H37ClN7O2P.C20H19F3N2O4.C20H17F3N2O4.C14H10BrF3N2O3.C6H10O.4CH4/c1-66-41-28-34(13-14-38(41)55-47-53-29-37(49)44(57-47)54-39-11-7-8-12-42(39)67(2,3)65)59-20-17-33(18-21-59)60-24-22-58(23-25-60)19-9-5-4-6-10-31-26-32(48(50,51)52)27-35-36(31)30-61(46(35)64)40-15-16-43(62)56-45(40)63;1-38-25-18-21(35-14-10-20(11-15-35)36-16-12-30-13-17-36)8-9-23(25)33-28-31-19-22(29)27(34-28)32-24-6-4-5-7-26(24)39(2,3)37;2*21-20(22,23)13-9-12(5-3-1-2-4-8-26)15-11-25(19(29)14(15)10-13)16-6-7-17(27)24-18(16)28;15-9-4-6(14(16,17)18)3-7-8(9)5-20(13(7)23)10-1-2-11(21)19-12(10)22;1-2-3-4-5-6-7;;;;/h7-8,11-14,26-29,33,40H,4-5,9,15-25,30H2,1-3H3,(H,56,62,63)(H2,53,54,55,57);4-9,18-20,30H,10-17H2,1-3H3,(H2,31,32,33,34);9-10,16,26H,1-2,4,6-8,11H2,(H,24,27,28);8-10,16H,1-2,4,6-7,11H2,(H,24,27,28);3-4,10H,1-2,5H2,(H,19,21,22);1,7H,3-6H2;4*1H4
InChIKeyRFLCKWWJNZDCKG-UHFFFAOYSA-N
XLogP21.93
TPSA503.96 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds33
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002898.71
LogP ≤ 521.93
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane with MolForge

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Related Compounds

3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155680148
3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163282738
2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynyl]acetamide
CID 155680138
9-bromononan-1-ol;4-[9-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]nonoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanal;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(9-hydroxynonoxy)isoindole-1,3-dione;methane
CID 167655608
2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]acetamide
CID 155680206
3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153351399
3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175824699
5-[5-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168750473
3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172541381
3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7-oxoheptyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175210173
7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol
CID 165166564
3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155400478

Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
The IUPAC name of 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane (CID 167655683) is 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane.
What is the SMILES notation for 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
The canonical SMILES for 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane is C.C.C.C.C#CCCCCO.COc1cc(N2CCC(N3CCN(CCCCC#Cc4cc(C(F)(F)F)cc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.O=C1CCC(N2Cc3c(Br)cc(C(F)(F)F)cc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(C#CCCCCO)cc(C(F)(F)F)cc3C2=O)C(=O)N1.O=CCCCC#Cc1cc(C(F)(F)F)cc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
The InChIKey is RFLCKWWJNZDCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54ClF3N9O5P.C28H37ClN7O2P.C20H19F3N2O4.C20H17F3N2O4.C14H10BrF3N2O3.C6H10O.4CH4/c1-66-41-28-34(13-14-38(41)55-47-53-29-37(49)44(57-47)54-39-11-7-8-12-42(39)67(2,3)65)59-20-17-33(18-21-59)60-24-22-58(23-25-60)19-9-5-4-6-10-31-26-32(48(50,51)52)27-35-36(31)30-61(46(35)64)40-15-16-43(62)56-45(40)63;1-38-25-18-21(35-14-10-20(11-15-35)36-16-12-30-13-17-36)8-9-23(25)33-28-31-19-22(29)27(34-28)32-24-6-4-5-7-26(24)39(2,3)37;2*21-20(22,23)13-9-12(5-3-1-2-4-8-26)15-11-25(19(29)14(15)10-13)16-6-7-17(27)24-18(16)28;15-9-4-6(14(16,17)18)3-7-8(9)5-20(13(7)23)10-1-2-11(21)19-12(10)22;1-2-3-4-5-6-7;;;;/h7-8,11-14,26-29,33,40H,4-5,9,15-25,30H2,1-3H3,(H,56,62,63)(H2,53,54,55,57);4-9,18-20,30H,10-17H2,1-3H3,(H2,31,32,33,34);9-10,16,26H,1-2,4,6-8,11H2,(H,24,27,28);8-10,16H,1-2,4,6-7,11H2,(H,24,27,28);3-4,10H,1-2,5H2,(H,19,21,22);1,7H,3-6H2;4*1H4.
What are the key properties of 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane has a molecular weight of 2898.71 g/mol, XLogP of 21.93, 33 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(trifluoromethyl)-3H-isoindol-4-yl]hex-5-ynal;hex-5-yn-1-ol;3-[7-(6-hydroxyhex-1-ynyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;methane is sourced from PubChem (CID 167655683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).