2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane

C162H168FN43O24S — CID 158934324

IUPAC2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane
SMILESC=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCC[C@H]5CO)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(NCCCN5CCCC5=O)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(NCc5ccc6c(c5)OCO6)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccc6c(c5)CCC6)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccc6c(c5)OCO6)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccccc5F)n4)cccc3C2=O)C(=O)N1.S
InChIInChI=1S/C29H29N7O3.C28H27N7O5.C27H32N8O4.C27H25N7O5.C26H24FN7O3.C25H29N7O4.H2S/c1-17-8-11-24(27(38)32-17)36-16-22-21(28(36)39)6-3-7-23(22)34-26(37)15-31-25-12-13-30-29(35-25)33-20-10-9-18-4-2-5-19(18)14-20;1-16-5-7-21(26(37)32-16)35-14-19-18(27(35)38)3-2-4-20(19)33-25(36)13-30-24-9-10-29-28(34-24)31-12-17-6-8-22-23(11-17)40-15-39-22;1-17-8-9-21(25(38)31-17)35-16-19-18(26(35)39)5-2-6-20(19)32-23(36)15-30-22-10-12-29-27(33-22)28-11-4-14-34-13-3-7-24(34)37;1-15-5-7-20(25(36)30-15)34-13-18-17(26(34)37)3-2-4-19(18)32-24(35)12-29-23-9-10-28-27(33-23)31-16-6-8-21-22(11-16)39-14-38-21;1-15-9-10-21(24(36)30-15)34-14-17-16(25(34)37)5-4-8-19(17)31-23(35)13-29-22-11-12-28-26(33-22)32-20-7-3-2-6-18(20)27;1-15-7-8-20(23(35)28-15)32-13-18-17(24(32)36)5-2-6-19(18)29-22(34)12-27-21-9-10-26-25(30-21)31-11-3-4-16(31)14-33;/h3,6-7,9-10,12-14,24H,1-2,4-5,8,11,15-16H2,(H,32,38)(H,34,37)(H2,30,31,33,35);2-4,6,8-11,21H,1,5,7,12-15H2,(H,32,37)(H,33,36)(H2,29,30,31,34);2,5-6,10,12,21H,1,3-4,7-9,11,13-16H2,(H,31,38)(H,32,36)(H2,28,29,30,33);2-4,6,8-11,20H,1,5,7,12-14H2,(H,30,36)(H,32,35)(H2,28,29,31,33);2-8,11-12,21H,1,9-10,13-14H2,(H,30,36)(H,31,35)(H2,28,29,32,33);2,5-6,9-10,16,20,33H,1,3-4,7-8,11-14H2,(H,28,35)(H,29,34)(H,26,27,30);1H2/t;;;;;16-,20?;/m.....0./s1
InChIKeyJJLQDZXREZMPQZ-RQNLQFOHSA-N
MW3152.47 g/mol
LogP15.08
Rot. Bonds46

About 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane

2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane (PubChem CID 158934324) has the molecular formula C162H168FN43O24S and a molecular weight of 3152.47 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane
PubChem CID158934324
Molecular FormulaC162H168FN43O24S
Molecular Weight3152.47 g/mol
Exact Mass3150.30
IUPAC Name2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane
SMILESC=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCC[C@H]5CO)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(NCCCN5CCCC5=O)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(NCc5ccc6c(c5)OCO6)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccc6c(c5)CCC6)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccc6c(c5)OCO6)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccccc5F)n4)cccc3C2=O)C(=O)N1.S
InChIInChI=1S/C29H29N7O3.C28H27N7O5.C27H32N8O4.C27H25N7O5.C26H24FN7O3.C25H29N7O4.H2S/c1-17-8-11-24(27(38)32-17)36-16-22-21(28(36)39)6-3-7-23(22)34-26(37)15-31-25-12-13-30-29(35-25)33-20-10-9-18-4-2-5-19(18)14-20;1-16-5-7-21(26(37)32-16)35-14-19-18(27(35)38)3-2-4-20(19)33-25(36)13-30-24-9-10-29-28(34-24)31-12-17-6-8-22-23(11-17)40-15-39-22;1-17-8-9-21(25(38)31-17)35-16-19-18(26(35)39)5-2-6-20(19)32-23(36)15-30-22-10-12-29-27(33-22)28-11-4-14-34-13-3-7-24(34)37;1-15-5-7-20(25(36)30-15)34-13-18-17(26(34)37)3-2-4-19(18)32-24(35)12-29-23-9-10-28-27(33-23)31-16-6-8-21-22(11-16)39-14-38-21;1-15-9-10-21(24(36)30-15)34-14-17-16(25(34)37)5-4-8-19(17)31-23(35)13-29-22-11-12-28-26(33-22)32-20-7-3-2-6-18(20)27;1-15-7-8-20(23(35)28-15)32-13-18-17(24(32)36)5-2-6-19(18)29-22(34)12-27-21-9-10-26-25(30-21)31-11-3-4-16(31)14-33;/h3,6-7,9-10,12-14,24H,1-2,4-5,8,11,15-16H2,(H,32,38)(H,34,37)(H2,30,31,33,35);2-4,6,8-11,21H,1,5,7,12-15H2,(H,32,37)(H,33,36)(H2,29,30,31,34);2,5-6,10,12,21H,1,3-4,7-9,11,13-16H2,(H,31,38)(H,32,36)(H2,28,29,30,33);2-4,6,8-11,20H,1,5,7,12-14H2,(H,30,36)(H,32,35)(H2,28,29,31,33);2-8,11-12,21H,1,9-10,13-14H2,(H,30,36)(H,31,35)(H2,28,29,32,33);2,5-6,9-10,16,20,33H,1,3-4,7-8,11-14H2,(H,28,35)(H,29,34)(H,26,27,30);1H2/t;;;;;16-,20?;/m.....0./s1
InChIKeyJJLQDZXREZMPQZ-RQNLQFOHSA-N
XLogP15.08
TPSA838.77 Ų
H-Bond Donors24
H-Bond Acceptors48
Rotatable Bonds46
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003152.47
LogP ≤ 515.08
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane with MolForge

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Related Compounds

N-(3-aminopropyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide;N-(1,3-benzodioxol-5-yl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;7-[(2-ethylphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-(3-methoxyphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;[2-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 157414792
2-[3-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 157977875
2-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one;N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide;2-[(1S)-3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one;2-[3-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-oxo-1-phenylpropyl]-3H-isoindol-1-one;sulfane
CID 158147604
6,7-dimethoxy-1-methyl-9H-pyrido[3,4-b]indole-3-carbaldehyde;6-formyl-N-methyl-9H-pyrido[3,4-b]indole-3-carboxamide;6-formyl-9H-pyrido[3,4-b]indole-3-carboxylic acid;methyl 6-formyl-9H-pyrido[3,4-b]indole-3-carboxylate;4-morpholin-4-yl-5H-pyrimido[5,4-b]indole-8-carbaldehyde;4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole-8-carbaldehyde
CID 158508405
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]acetamide;N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane
CID 160772659
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one)
CID 160838109
3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-N-benzyl-2-hydroxy-N-methylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-tert-butyl-2-hydroxy-N,N-dimethylbenzamide;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-6-ethyl-2-hydroxy-N,N-dimethylbenzamide;[3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone;[3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N,6-trimethylbenzamide
CID 161441802

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane (CID 158934324) is 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane is C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCC[C@H]5CO)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(NCCCN5CCCC5=O)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(NCc5ccc6c(c5)OCO6)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccc6c(c5)CCC6)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccc6c(c5)OCO6)n4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(Nc5ccccc5F)n4)cccc3C2=O)C(=O)N1.S.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane?
The InChIKey is JJLQDZXREZMPQZ-RQNLQFOHSA-N. The full InChI is InChI=1S/C29H29N7O3.C28H27N7O5.C27H32N8O4.C27H25N7O5.C26H24FN7O3.C25H29N7O4.H2S/c1-17-8-11-24(27(38)32-17)36-16-22-21(28(36)39)6-3-7-23(22)34-26(37)15-31-25-12-13-30-29(35-25)33-20-10-9-18-4-2-5-19(18)14-20;1-16-5-7-21(26(37)32-16)35-14-19-18(27(35)38)3-2-4-20(19)33-25(36)13-30-24-9-10-29-28(34-24)31-12-17-6-8-22-23(11-17)40-15-39-22;1-17-8-9-21(25(38)31-17)35-16-19-18(26(35)39)5-2-6-20(19)32-23(36)15-30-22-10-12-29-27(33-22)28-11-4-14-34-13-3-7-24(34)37;1-15-5-7-20(25(36)30-15)34-13-18-17(26(34)37)3-2-4-19(18)32-24(35)12-29-23-9-10-28-27(33-23)31-16-6-8-21-22(11-16)39-14-38-21;1-15-9-10-21(24(36)30-15)34-14-17-16(25(34)37)5-4-8-19(17)31-23(35)13-29-22-11-12-28-26(33-22)32-20-7-3-2-6-18(20)27;1-15-7-8-20(23(35)28-15)32-13-18-17(24(32)36)5-2-6-19(18)29-22(34)12-27-21-9-10-26-25(30-21)31-11-3-4-16(31)14-33;/h3,6-7,9-10,12-14,24H,1-2,4-5,8,11,15-16H2,(H,32,38)(H,34,37)(H2,30,31,33,35);2-4,6,8-11,21H,1,5,7,12-15H2,(H,32,37)(H,33,36)(H2,29,30,31,34);2,5-6,10,12,21H,1,3-4,7-9,11,13-16H2,(H,31,38)(H,32,36)(H2,28,29,30,33);2-4,6,8-11,20H,1,5,7,12-14H2,(H,30,36)(H,32,35)(H2,28,29,31,33);2-8,11-12,21H,1,9-10,13-14H2,(H,30,36)(H,31,35)(H2,28,29,32,33);2,5-6,9-10,16,20,33H,1,3-4,7-8,11-14H2,(H,28,35)(H,29,34)(H,26,27,30);1H2/t;;;;;16-,20?;/m.....0./s1.
What are the key properties of 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane?
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane has a molecular weight of 3152.47 g/mol, XLogP of 15.08, 46 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-(2-fluoroanilino)pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]acetamide;sulfane is sourced from PubChem (CID 158934324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).