[2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

C112H135F4N33O11S5 — CID 157389942

IUPAC[2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
SMILESC#CC(Oc1c(F)c(F)cc(F)c1F)c1ccc(Cc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C/C=C/C(=O)OC(C)(C)COCc1nc(Nc2cc(C)[nH]n2)cc(N2CCNCC2)n1.C=CC(=O)Cc1ccc(Sc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)cc1.C=CC(=O)N1CCC(Sc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)CC1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(COCCNC(=O)C3CCSS3)n2)n[nH]1
InChIInChI=1S/C27H25F4N7O2.C23H21N5O2S2.C21H31N7O3.C21H28N6O2S.C20H30N8O2S2/c1-4-19(40-27-25(30)17(28)13-18(29)26(27)31)20-6-5-16(39-20)12-21-32-22(33-23-11-15(2)35-36-23)14-24(34-21)38-9-7-37(3)8-10-38;1-2-18(29)11-16-3-5-19(6-4-16)31-22-13-17(28-7-9-30-10-8-28)12-21(26-22)27-23-25-15-20(14-24)32-23;1-5-6-20(29)31-21(3,4)14-30-13-18-24-16(23-17-11-15(2)26-27-17)12-19(25-18)28-9-7-22-8-10-28;1-3-21(28)27-6-4-17(5-7-27)30-20-14-16(26-8-10-29-11-9-26)13-18(23-20)22-19-12-15(2)24-25-19;1-14-11-17(26-25-14)22-16-12-19(28-7-5-27(2)6-8-28)24-18(23-16)13-30-9-4-21-20(29)15-3-10-31-32-15/h1,5-6,11,13-14,19H,7-10,12H2,2-3H3,(H2,32,33,34,35,36);2-6,12-13,15H,1,7-11H2,(H,25,26,27);5-6,11-12,22H,7-10,13-14H2,1-4H3,(H2,23,24,25,26,27);3,12-14,17H,1,4-11H2,2H3,(H2,22,23,24,25);11-12,15H,3-10,13H2,1-2H3,(H,21,29)(H2,22,23,24,25,26)/b;;6-5+;;
InChIKeyBLWPMEJTJLYIRT-QZMYATHESA-N
MW2355.86 g/mol
LogP15.76
Rot. Bonds40

About [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

[2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 157389942) has the molecular formula C112H135F4N33O11S5 and a molecular weight of 2355.86 g/mol. Its IUPAC name is [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name[2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID157389942
Molecular FormulaC112H135F4N33O11S5
Molecular Weight2355.86 g/mol
Exact Mass2353.96
IUPAC Name[2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
SMILESC#CC(Oc1c(F)c(F)cc(F)c1F)c1ccc(Cc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C/C=C/C(=O)OC(C)(C)COCc1nc(Nc2cc(C)[nH]n2)cc(N2CCNCC2)n1.C=CC(=O)Cc1ccc(Sc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)cc1.C=CC(=O)N1CCC(Sc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)CC1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(COCCNC(=O)C3CCSS3)n2)n[nH]1
InChIInChI=1S/C27H25F4N7O2.C23H21N5O2S2.C21H31N7O3.C21H28N6O2S.C20H30N8O2S2/c1-4-19(40-27-25(30)17(28)13-18(29)26(27)31)20-6-5-16(39-20)12-21-32-22(33-23-11-15(2)35-36-23)14-24(34-21)38-9-7-37(3)8-10-38;1-2-18(29)11-16-3-5-19(6-4-16)31-22-13-17(28-7-9-30-10-8-28)12-21(26-22)27-23-25-15-20(14-24)32-23;1-5-6-20(29)31-21(3,4)14-30-13-18-24-16(23-17-11-15(2)26-27-17)12-19(25-18)28-9-7-22-8-10-28;1-3-21(28)27-6-4-17(5-7-27)30-20-14-16(26-8-10-29-11-9-26)13-18(23-20)22-19-12-15(2)24-25-19;1-14-11-17(26-25-14)22-16-12-19(28-7-5-27(2)6-8-28)24-18(23-16)13-30-9-4-21-20(29)15-3-10-31-32-15/h1,5-6,11,13-14,19H,7-10,12H2,2-3H3,(H2,32,33,34,35,36);2-6,12-13,15H,1,7-11H2,(H,25,26,27);5-6,11-12,22H,7-10,13-14H2,1-4H3,(H2,23,24,25,26,27);3,12-14,17H,1,4-11H2,2H3,(H2,22,23,24,25);11-12,15H,3-10,13H2,1-2H3,(H,21,29)(H2,22,23,24,25,26)/b;;6-5+;;
InChIKeyBLWPMEJTJLYIRT-QZMYATHESA-N
XLogP15.76
TPSA501.45 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds40
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002355.86
LogP ≤ 515.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[5-(2-ethenylimidazol-1-yl)pent-3-ynyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;[2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 157748347
2-[[6-[4-(1-cyanocyclopropanecarbonyl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;5-[3-[[6-[(5-cyano-1,3-thiazol-2-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]propyl-methylamino]-3-oxo-1,2-thiazole-4-carbonitrile;(4-fluoro-3-pyridinyl)-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]methanone;2-[[4-morpholin-4-yl-6-[(1-prop-2-enoylpiperidin-3-yl)oxymethyl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[4-morpholin-4-yl-6-[1-[2-(pyrazol-1-ylmethyl)prop-2-enoyl]piperidin-4-yl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 158623230
2-[4-(2-ethenylimidazol-1-yl)but-2-ynoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(2-fluoro-1,3-thiazol-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyhex-4-yn-1-one;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxymethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]phenyl]but-3-en-2-one;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methoxy]pyrimidin-4-amine
CID 159555005
2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 160714680
2-[[6-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]methyl]-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[4-(3-fluoro-1,2-oxazol-5-yl)phenyl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)-4-morpholin-4-ylpyridin-2-amine;2-[[6-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-4-morpholin-4-yl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile;6-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]hex-1-en-3-one;2-[[4-morpholin-4-yl-6-(1-prop-2-ynoylpiperidin-4-yl)oxy-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
CID 161199847

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (CID 157389942) is [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is C#CC(Oc1c(F)c(F)cc(F)c1F)c1ccc(Cc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C/C=C/C(=O)OC(C)(C)COCc1nc(Nc2cc(C)[nH]n2)cc(N2CCNCC2)n1.C=CC(=O)Cc1ccc(Sc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)cc1.C=CC(=O)N1CCC(Sc2cc(N3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)CC1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(COCCNC(=O)C3CCSS3)n2)n[nH]1.
What is the InChIKey of [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is BLWPMEJTJLYIRT-QZMYATHESA-N. The full InChI is InChI=1S/C27H25F4N7O2.C23H21N5O2S2.C21H31N7O3.C21H28N6O2S.C20H30N8O2S2/c1-4-19(40-27-25(30)17(28)13-18(29)26(27)31)20-6-5-16(39-20)12-21-32-22(33-23-11-15(2)35-36-23)14-24(34-21)38-9-7-37(3)8-10-38;1-2-18(29)11-16-3-5-19(6-4-16)31-22-13-17(28-7-9-30-10-8-28)12-21(26-22)27-23-25-15-20(14-24)32-23;1-5-6-20(29)31-21(3,4)14-30-13-18-24-16(23-17-11-15(2)26-27-17)12-19(25-18)28-9-7-22-8-10-28;1-3-21(28)27-6-4-17(5-7-27)30-20-14-16(26-8-10-29-11-9-26)13-18(23-20)22-19-12-15(2)24-25-19;1-14-11-17(26-25-14)22-16-12-19(28-7-5-27(2)6-8-28)24-18(23-16)13-30-9-4-21-20(29)15-3-10-31-32-15/h1,5-6,11,13-14,19H,7-10,12H2,2-3H3,(H2,32,33,34,35,36);2-6,12-13,15H,1,7-11H2,(H,25,26,27);5-6,11-12,22H,7-10,13-14H2,1-4H3,(H2,23,24,25,26,27);3,12-14,17H,1,4-11H2,2H3,(H2,22,23,24,25);11-12,15H,3-10,13H2,1-2H3,(H,21,29)(H2,22,23,24,25,26)/b;;6-5+;;.
What are the key properties of [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
[2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 2355.86 g/mol, XLogP of 15.76, 40 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]methoxy]propan-2-yl] (E)-but-2-enoate;N-[2-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methoxy]ethyl]dithiolane-3-carboxamide;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[5-[1-(2,3,5,6-tetrafluorophenoxy)prop-2-ynyl]furan-2-yl]methyl]pyrimidin-4-amine;1-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-morpholin-4-yl-2-pyridinyl]sulfanyl]piperidin-1-yl]prop-2-en-1-one;2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 157389942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).