(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

C119H137F3N42O10S3 — CID 162206305

About (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

(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 (PubChem CID 162206305) has the molecular formula C119H137F3N42O10S3 and a molecular weight of 2468.88 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]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.

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]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
• PubChem CID: 162206305
• Molecular Formula: C119H137F3N42O10S3
• Molecular Weight: 2468.88 g/mol
• Exact Mass: 2467.06
• IUPAC Name: (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
• SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)C4CCSS4)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)c4c(F)ccnc4F)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)c4cccnc4F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(Cc4s[nH]c(=O)c4C#N)cc3)n2)n[nH]1
• InChI: InChI=1S/C25H25FN8O2.C24H29F2N9O2.C24H25N9O2S.C24H26N8O2.C22H32N8O2S2/c1-16-14-21(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;1-15-13-19(32-31-15)28-18-14-20(34-11-9-33(2)10-12-34)30-24(29-18)37-16-4-7-35(8-5-16)23(36)21-17(25)3-6-27-22(21)26;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;1-16-13-20(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/h3-9,14-15H,10-13H2,1-2H3,(H2,28,29,30,31,32);3,6,13-14,16H,4-5,7-12H2,1-2H3,(H2,28,29,30,31,32);3-6,11,13H,7-10,12H2,1-2H3,(H,31,34)(H2,26,27,28,29,30);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)
• InChIKey: ZSFUIPRETRTMEE-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 591.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 47
• Rotatable Bonds: 33
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2468.88
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

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]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?

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]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) is (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.

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]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?

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]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 is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)C4CCSS4)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(OC3CCN(C(=O)c4c(F)ccnc4F)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)c4cccnc4F)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 (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?

The InChIKey is ZSFUIPRETRTMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2.C24H29F2N9O2.C24H25N9O2S.C24H26N8O2.C22H32N8O2S2/c1-16-14-21(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;1-15-13-19(32-31-15)28-18-14-20(34-11-9-33(2)10-12-34)30-24(29-18)37-16-4-7-35(8-5-16)23(36)21-17(25)3-6-27-22(21)26;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;1-16-13-20(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/h3-9,14-15H,10-13H2,1-2H3,(H2,28,29,30,31,32);3,6,13-14,16H,4-5,7-12H2,1-2H3,(H2,28,29,30,31,32);3-6,11,13H,7-10,12H2,1-2H3,(H,31,34)(H2,26,27,28,29,30);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]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?

(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 has a molecular weight of 2468.88 g/mol, XLogP of 14.74, 33 rotatable bonds, 11 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]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 is sourced from PubChem (CID 162206305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).