(2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile

C122H141F3N42O10S2 — CID 159442193

IUPAC(2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile
SMILESC=C(Cn1cccn1)C(=O)N1CC2CC1CC2Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)C4CCSS4)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(=O)C4(C#N)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(=O)c4c(F)ccnc4F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(=O)c4cccnc4F)cc3)n2)n[nH]1
InChIInChI=1S/C26H34N10O2.C25H24F2N8O2.C25H25FN8O2.C24H26N8O2.C22H32N8O2S2/c1-17(15-35-6-4-5-27-35)25(37)36-16-19-12-20(36)13-21(19)38-26-29-22(28-23-11-18(2)31-32-23)14-24(30-26)34-9-7-33(3)8-10-34;1-15-13-20(33-32-15)29-19-14-21(35-11-9-34(2)10-12-35)31-25(30-19)37-17-5-3-16(4-6-17)23(36)22-18(26)7-8-28-24(22)27;1-16-14-21(32-31-16)28-20-15-22(34-12-10-33(2)11-13-34)30-25(29-20)36-18-7-5-17(6-8-18)23(35)19-4-3-9-27-24(19)26;1-16-13-20(30-29-16)26-19-14-21(32-11-9-31(2)10-12-32)28-23(27-19)34-18-5-3-17(4-6-18)22(33)24(15-25)7-8-24;1-15-13-19(27-26-15)23-18-14-20(29-10-8-28(2)9-11-29)25-22(24-18)32-16-3-6-30(7-4-16)21(31)17-5-12-33-34-17/h4-6,11,14,19-21H,1,7-10,12-13,15-16H2,2-3H3,(H2,28,29,30,31,32);3-8,13-14H,9-12H2,1-2H3,(H2,29,30,31,32,33);3-9,14-15H,10-13H2,1-2H3,(H2,28,29,30,31,32);3-6,13-14H,7-12H2,1-2H3,(H2,26,27,28,29,30);13-14,16-17H,3-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyLSHSIQDYZZVCPF-UHFFFAOYSA-N
MW2476.88 g/mol
LogP14.89
Rot. Bonds35

About (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile

(2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile (PubChem CID 159442193) has the molecular formula C122H141F3N42O10S2 and a molecular weight of 2476.88 g/mol. Its IUPAC name is (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile
PubChem CID159442193
Molecular FormulaC122H141F3N42O10S2
Molecular Weight2476.88 g/mol
Exact Mass2475.12
IUPAC Name(2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile
SMILESC=C(Cn1cccn1)C(=O)N1CC2CC1CC2Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)C4CCSS4)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(=O)C4(C#N)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(=O)c4c(F)ccnc4F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(=O)c4cccnc4F)cc3)n2)n[nH]1
InChIInChI=1S/C26H34N10O2.C25H24F2N8O2.C25H25FN8O2.C24H26N8O2.C22H32N8O2S2/c1-17(15-35-6-4-5-27-35)25(37)36-16-19-12-20(36)13-21(19)38-26-29-22(28-23-11-18(2)31-32-23)14-24(30-26)34-9-7-33(3)8-10-34;1-15-13-20(33-32-15)29-19-14-21(35-11-9-34(2)10-12-35)31-25(30-19)37-17-5-3-16(4-6-17)23(36)22-18(26)7-8-28-24(22)27;1-16-14-21(32-31-16)28-20-15-22(34-12-10-33(2)11-13-34)30-25(29-20)36-18-7-5-17(6-8-18)23(35)19-4-3-9-27-24(19)26;1-16-13-20(30-29-16)26-19-14-21(32-11-9-31(2)10-12-32)28-23(27-19)34-18-5-3-17(4-6-18)22(33)24(15-25)7-8-24;1-15-13-19(27-26-15)23-18-14-20(29-10-8-28(2)9-11-29)25-22(24-18)32-16-3-6-30(7-4-16)21(31)17-5-12-33-34-17/h4-6,11,14,19-21H,1,7-10,12-13,15-16H2,2-3H3,(H2,28,29,30,31,32);3-8,13-14H,9-12H2,1-2H3,(H2,29,30,31,32,33);3-9,14-15H,10-13H2,1-2H3,(H2,28,29,30,31,32);3-6,13-14H,7-12H2,1-2H3,(H2,26,27,28,29,30);13-14,16-17H,3-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyLSHSIQDYZZVCPF-UHFFFAOYSA-N
XLogP14.89
TPSA570.22 Ų
H-Bond Donors10
H-Bond Acceptors47
Rotatable Bonds35
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002476.88
LogP ≤ 514.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(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;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;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 158122555
(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 (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile?
The IUPAC name of (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile (CID 159442193) is (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile?
The canonical SMILES for (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile is C=C(Cn1cccn1)C(=O)N1CC2CC1CC2Oc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)C4CCSS4)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(=O)C4(C#N)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(=O)c4c(F)ccnc4F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(=O)c4cccnc4F)cc3)n2)n[nH]1.
What is the InChIKey of (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile?
The InChIKey is LSHSIQDYZZVCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N10O2.C25H24F2N8O2.C25H25FN8O2.C24H26N8O2.C22H32N8O2S2/c1-17(15-35-6-4-5-27-35)25(37)36-16-19-12-20(36)13-21(19)38-26-29-22(28-23-11-18(2)31-32-23)14-24(30-26)34-9-7-33(3)8-10-34;1-15-13-20(33-32-15)29-19-14-21(35-11-9-34(2)10-12-35)31-25(30-19)37-17-5-3-16(4-6-17)23(36)22-18(26)7-8-28-24(22)27;1-16-14-21(32-31-16)28-20-15-22(34-12-10-33(2)11-13-34)30-25(29-20)36-18-7-5-17(6-8-18)23(35)19-4-3-9-27-24(19)26;1-16-13-20(30-29-16)26-19-14-21(32-11-9-31(2)10-12-32)28-23(27-19)34-18-5-3-17(4-6-18)22(33)24(15-25)7-8-24;1-15-13-19(27-26-15)23-18-14-20(29-10-8-28(2)9-11-29)25-22(24-18)32-16-3-6-30(7-4-16)21(31)17-5-12-33-34-17/h4-6,11,14,19-21H,1,7-10,12-13,15-16H2,2-3H3,(H2,28,29,30,31,32);3-8,13-14H,9-12H2,1-2H3,(H2,29,30,31,32,33);3-9,14-15H,10-13H2,1-2H3,(H2,28,29,30,31,32);3-6,13-14H,7-12H2,1-2H3,(H2,26,27,28,29,30);13-14,16-17H,3-12H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile?
(2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile has a molecular weight of 2476.88 g/mol, XLogP of 14.89, 35 rotatable bonds, 10 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]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-[5-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-2-(pyrazol-1-ylmethyl)prop-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxybenzoyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159442193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).