(E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one

C118H163N41O11S — CID 158410044

IUPAC(E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one
SMILESC=C(C(=O)N(C)C)C(O)c1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C=CC(=O)CC1CCC(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.C=CC(=O)Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(C)n(C(=O)N2CCC(Oc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)/C=C/CN(C)C)CC3)n2)n[nH]1
InChIInChI=1S/C24H34N10O2.C24H37N9O2.C24H32N8O3S.C23H33N7O2.C23H27N7O2/c1-16-14-21(29-28-16)25-20-15-22(32-11-9-31(4)10-12-32)27-23(26-20)36-19-5-7-33(8-6-19)24(35)34-18(3)13-17(2)30-34;1-18-16-21(29-28-18)25-20-17-22(32-14-12-31(4)13-15-32)27-24(26-20)35-19-7-10-33(11-8-19)23(34)6-5-9-30(2)3;1-15-12-20(29-28-15)25-19-13-21(32-10-8-31(5)9-11-32)27-24(26-19)36-14-17-6-7-18(35-17)22(33)16(2)23(34)30(3)4;2*1-4-18(31)14-17-5-7-19(8-6-17)32-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)30-11-9-29(3)10-12-30/h13-15,19H,5-12H2,1-4H3,(H2,25,26,27,28,29);5-6,16-17,19H,7-15H2,1-4H3,(H2,25,26,27,28,29);6-7,12-13,22,33H,2,8-11,14H2,1,3-5H3,(H2,25,26,27,28,29);4,13,15,17,19H,1,5-12,14H2,2-3H3,(H2,24,25,26,27,28);4-8,13,15H,1,9-12,14H2,2-3H3,(H2,24,25,26,27,28)/b;6-5+;;;
InChIKeyGZEQJJKNRCFTSP-BVUYPTAJSA-N
MW2363.94 g/mol
LogP12.57
Rot. Bonds38

About (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one

(E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one (PubChem CID 158410044) has the molecular formula C118H163N41O11S and a molecular weight of 2363.94 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one
PubChem CID158410044
Molecular FormulaC118H163N41O11S
Molecular Weight2363.94 g/mol
Exact Mass2362.32
IUPAC Name(E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one
SMILESC=C(C(=O)N(C)C)C(O)c1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C=CC(=O)CC1CCC(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.C=CC(=O)Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(C)n(C(=O)N2CCC(Oc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)/C=C/CN(C)C)CC3)n2)n[nH]1
InChIInChI=1S/C24H34N10O2.C24H37N9O2.C24H32N8O3S.C23H33N7O2.C23H27N7O2/c1-16-14-21(29-28-16)25-20-15-22(32-11-9-31(4)10-12-32)27-23(26-20)36-19-5-7-33(8-6-19)24(35)34-18(3)13-17(2)30-34;1-18-16-21(29-28-18)25-20-17-22(32-14-12-31(4)13-15-32)27-24(26-20)35-19-7-10-33(11-8-19)23(34)6-5-9-30(2)3;1-15-12-20(29-28-15)25-19-13-21(32-10-8-31(5)9-11-32)27-24(26-19)36-14-17-6-7-18(35-17)22(33)16(2)23(34)30(3)4;2*1-4-18(31)14-17-5-7-19(8-6-17)32-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)30-11-9-29(3)10-12-30/h13-15,19H,5-12H2,1-4H3,(H2,25,26,27,28,29);5-6,16-17,19H,7-15H2,1-4H3,(H2,25,26,27,28,29);6-7,12-13,22,33H,2,8-11,14H2,1,3-5H3,(H2,25,26,27,28,29);4,13,15,17,19H,1,5-12,14H2,2-3H3,(H2,24,25,26,27,28);4-8,13,15H,1,9-12,14H2,2-3H3,(H2,24,25,26,27,28)/b;6-5+;;;
InChIKeyGZEQJJKNRCFTSP-BVUYPTAJSA-N
XLogP12.57
TPSA551.27 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds38
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002363.94
LogP ≤ 512.57
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide
CID 58263798
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
1-(2,4-difluoropyrimidin-5-yl)-6-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylhex-4-yn-1-one;(2,4-difluoropyrimidin-5-yl)-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]methyl]-N,N-dimethylprop-2-enamide;8-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyloct-1-en-6-yn-3-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one
CID 160056690

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one (CID 158410044) is (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one is C=C(C(=O)N(C)C)C(O)c1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)o1.C=CC(=O)CC1CCC(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)CC1.C=CC(=O)Cc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(C)n(C(=O)N2CCC(Oc3nc(Nc4cc(C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)/C=C/CN(C)C)CC3)n2)n[nH]1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one?
The InChIKey is GZEQJJKNRCFTSP-BVUYPTAJSA-N. The full InChI is InChI=1S/C24H34N10O2.C24H37N9O2.C24H32N8O3S.C23H33N7O2.C23H27N7O2/c1-16-14-21(29-28-16)25-20-15-22(32-11-9-31(4)10-12-32)27-23(26-20)36-19-5-7-33(8-6-19)24(35)34-18(3)13-17(2)30-34;1-18-16-21(29-28-18)25-20-17-22(32-14-12-31(4)13-15-32)27-24(26-20)35-19-7-10-33(11-8-19)23(34)6-5-9-30(2)3;1-15-12-20(29-28-15)25-19-13-21(32-10-8-31(5)9-11-32)27-24(26-19)36-14-17-6-7-18(35-17)22(33)16(2)23(34)30(3)4;2*1-4-18(31)14-17-5-7-19(8-6-17)32-23-25-20(24-21-13-16(2)27-28-21)15-22(26-23)30-11-9-29(3)10-12-30/h13-15,19H,5-12H2,1-4H3,(H2,25,26,27,28,29);5-6,16-17,19H,7-15H2,1-4H3,(H2,25,26,27,28,29);6-7,12-13,22,33H,2,8-11,14H2,1,3-5H3,(H2,25,26,27,28,29);4,13,15,17,19H,1,5-12,14H2,2-3H3,(H2,24,25,26,27,28);4-8,13,15H,1,9-12,14H2,2-3H3,(H2,24,25,26,27,28)/b;6-5+;;;.
What are the key properties of (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one?
(E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one has a molecular weight of 2363.94 g/mol, XLogP of 12.57, 38 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]but-2-en-1-one;(3,5-dimethylpyrazol-1-yl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypiperidin-1-yl]methanone;2-[hydroxy-[5-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylmethyl]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]oxycyclohexyl]but-3-en-2-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one is sourced from PubChem (CID 158410044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).