(E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile

C120H138FN41O9S — CID 162206024

IUPAC(E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESC/C=C/C(=O)c1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.C=Cc1nccn1Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(-c4cc(F)no4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(CC(=O)/C=C/CN(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(Cc4s[nH]c(=O)c4C#N)cc3)n2)n[nH]1
InChIInChI=1S/C26H34N8O2.C25H29N9O.C24H25N9O2S.C23H27N7O2.C22H23FN8O2/c1-19-16-24(31-30-19)27-23-18-25(34-14-12-33(4)13-15-34)29-26(28-23)36-22-9-7-20(8-10-22)17-21(35)6-5-11-32(2)3;1-4-23-26-9-10-34(23)17-19-5-7-20(8-6-19)35-25-28-21(27-22-15-18(2)30-31-22)16-24(29-25)33-13-11-32(3)12-14-33;1-15-11-21(30-29-15)26-20-13-22(33-9-7-32(2)8-10-33)28-24(27-20)35-17-5-3-16(4-6-17)12-19-18(14-25)23(34)31-36-19;1-4-5-19(31)17-6-8-18(9-7-17)32-23-25-20(24-21-14-16(2)27-28-21)15-22(26-23)30-12-10-29(3)11-13-30;1-14-11-20(28-27-14)24-19-13-21(31-9-7-30(2)8-10-31)26-22(25-19)32-16-5-3-15(4-6-16)17-12-18(23)29-33-17/h5-10,16,18H,11-15,17H2,1-4H3,(H2,27,28,29,30,31);4-10,15-16H,1,11-14,17H2,2-3H3,(H2,27,28,29,30,31);3-6,11,13H,7-10,12H2,1-2H3,(H,31,34)(H2,26,27,28,29,30);4-9,14-15H,10-13H2,1-3H3,(H2,24,25,26,27,28);3-6,11-13H,7-10H2,1-2H3,(H2,24,25,26,27,28)/b6-5+;;;5-4+;
InChIKeyZSEUBXCQKLEODZ-ISZRGPFOSA-N
MW2349.77 g/mol
LogP16.86
Rot. Bonds38

About (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile

(E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 162206024) has the molecular formula C120H138FN41O9S and a molecular weight of 2349.77 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID162206024
Molecular FormulaC120H138FN41O9S
Molecular Weight2349.77 g/mol
Exact Mass2348.13
IUPAC Name(E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESC/C=C/C(=O)c1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.C=Cc1nccn1Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(-c4cc(F)no4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(CC(=O)/C=C/CN(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(Cc4s[nH]c(=O)c4C#N)cc3)n2)n[nH]1
InChIInChI=1S/C26H34N8O2.C25H29N9O.C24H25N9O2S.C23H27N7O2.C22H23FN8O2/c1-19-16-24(31-30-19)27-23-18-25(34-14-12-33(4)13-15-34)29-26(28-23)36-22-9-7-20(8-10-22)17-21(35)6-5-11-32(2)3;1-4-23-26-9-10-34(23)17-19-5-7-20(8-6-19)35-25-28-21(27-22-15-18(2)30-31-22)16-24(29-25)33-13-11-32(3)12-14-33;1-15-11-21(30-29-15)26-20-13-22(33-9-7-32(2)8-10-33)28-24(27-20)35-17-5-3-16(4-6-17)12-19-18(14-25)23(34)31-36-19;1-4-5-19(31)17-6-8-18(9-7-17)32-23-25-20(24-21-14-16(2)27-28-21)15-22(26-23)30-12-10-29(3)11-13-30;1-14-11-20(28-27-14)24-19-13-21(31-9-7-30(2)8-10-31)26-22(25-19)32-16-5-3-15(4-6-16)17-12-18(23)29-33-17/h5-10,16,18H,11-15,17H2,1-4H3,(H2,27,28,29,30,31);4-10,15-16H,1,11-14,17H2,2-3H3,(H2,27,28,29,30,31);3-6,11,13H,7-10,12H2,1-2H3,(H,31,34)(H2,26,27,28,29,30);4-9,14-15H,10-13H2,1-3H3,(H2,24,25,26,27,28);3-6,11-13H,7-10H2,1-2H3,(H2,24,25,26,27,28)/b6-5+;;;5-4+;
InChIKeyZSEUBXCQKLEODZ-ISZRGPFOSA-N
XLogP16.86
TPSA548.88 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds38
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002349.77
LogP ≤ 516.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one
CID 158176326
(2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;dithiolan-3-yl-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;(2-fluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methanone;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile
CID 162206305

Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile (CID 162206024) is (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile is C/C=C/C(=O)c1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.C=Cc1nccn1Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(-c4cc(F)no4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(CC(=O)/C=C/CN(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(Cc4s[nH]c(=O)c4C#N)cc3)n2)n[nH]1.
What is the InChIKey of (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is ZSEUBXCQKLEODZ-ISZRGPFOSA-N. The full InChI is InChI=1S/C26H34N8O2.C25H29N9O.C24H25N9O2S.C23H27N7O2.C22H23FN8O2/c1-19-16-24(31-30-19)27-23-18-25(34-14-12-33(4)13-15-34)29-26(28-23)36-22-9-7-20(8-10-22)17-21(35)6-5-11-32(2)3;1-4-23-26-9-10-34(23)17-19-5-7-20(8-6-19)35-25-28-21(27-22-15-18(2)30-31-22)16-24(29-25)33-13-11-32(3)12-14-33;1-15-11-21(30-29-15)26-20-13-22(33-9-7-32(2)8-10-33)28-24(27-20)35-17-5-3-16(4-6-17)12-19-18(14-25)23(34)31-36-19;1-4-5-19(31)17-6-8-18(9-7-17)32-23-25-20(24-21-14-16(2)27-28-21)15-22(26-23)30-12-10-29(3)11-13-30;1-14-11-20(28-27-14)24-19-13-21(31-9-7-30(2)8-10-31)26-22(25-19)32-16-5-3-15(4-6-16)17-12-18(23)29-33-17/h5-10,16,18H,11-15,17H2,1-4H3,(H2,27,28,29,30,31);4-10,15-16H,1,11-14,17H2,2-3H3,(H2,27,28,29,30,31);3-6,11,13H,7-10,12H2,1-2H3,(H,31,34)(H2,26,27,28,29,30);4-9,14-15H,10-13H2,1-3H3,(H2,24,25,26,27,28);3-6,11-13H,7-10H2,1-2H3,(H2,24,25,26,27,28)/b6-5+;;;5-4+;.
What are the key properties of (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile?
(E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 2349.77 g/mol, XLogP of 16.86, 38 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]pent-3-en-2-one;2-[4-[(2-ethenylimidazol-1-yl)methyl]phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[4-(3-fluoro-1,2-oxazol-5-yl)phenoxy]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;(E)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-2-en-1-one;5-[[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]methyl]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 162206024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).