(2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]cyclopropane-1-carbonitrile

C121H140F2N40O5S7 — CID 162086684

About (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]cyclopropane-1-carbonitrile (PubChem CID 162086684) has the molecular formula C121H140F2N40O5S7 and a molecular weight of 2497.19 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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]cyclopropane-1-carbonitrile
• PubChem CID: 162086684
• Molecular Formula: C121H140F2N40O5S7
• Molecular Weight: 2497.19 g/mol
• Exact Mass: 2494.99
• IUPAC Name: (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]cyclopropane-1-carbonitrile
• SMILES: C=Cc1nccn1-c1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SC3CCN(C(=O)c4c(F)ccnc4F)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(C(=O)C4(C#N)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(C(O)C4=CCCC4=O)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(CC(=O)C4CCSS4)cc3)n2)n[nH]1
• InChI: InChI=1S/C25H29N7O2S.C24H29F2N9OS.C24H27N9S.C24H26N8OS.C24H29N7OS3/c1-16-14-22(30-29-16)26-21-15-23(32-12-10-31(2)11-13-32)28-25(27-21)35-18-8-6-17(7-9-18)24(34)19-4-3-5-20(19)33;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;1-4-22-25-9-10-33(22)18-5-7-19(8-6-18)34-24-27-20(26-21-15-17(2)29-30-21)16-23(28-24)32-13-11-31(3)12-14-32;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;1-16-13-22(29-28-16)25-21-15-23(31-10-8-30(2)9-11-31)27-24(26-21)34-18-5-3-17(4-6-18)14-19(32)20-7-12-33-35-20/h4,6-9,14-15,24,34H,3,5,10-13H2,1-2H3,(H2,26,27,28,29,30);3,6,13-14,16H,4-5,7-12H2,1-2H3,(H2,28,29,30,31,32);4-10,15-16H,1,11-14H2,2-3H3,(H2,26,27,28,29,30);3-6,13-14H,7-12H2,1-2H3,(H2,26,27,28,29,30);3-6,13,15,20H,7-12,14H2,1-2H3,(H2,25,26,27,28,29)
• InChIKey: ZDBCQJDRYOIHJW-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 511.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 46
• Rotatable Bonds: 35
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2497.19
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	46

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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]cyclopropane-1-carbonitrile (CID 162086684) is (2,4-difluoro-3-pyridinyl)-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]cyclopropane-1-carbonitrile is C=Cc1nccn1-c1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SC3CCN(C(=O)c4c(F)ccnc4F)CC3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(C(=O)C4(C#N)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(C(O)C4=CCCC4=O)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(CC(=O)C4CCSS4)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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]cyclopropane-1-carbonitrile?

The InChIKey is ZDBCQJDRYOIHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S.C24H29F2N9OS.C24H27N9S.C24H26N8OS.C24H29N7OS3/c1-16-14-22(30-29-16)26-21-15-23(32-12-10-31(2)11-13-32)28-25(27-21)35-18-8-6-17(7-9-18)24(34)19-4-3-5-20(19)33;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;1-4-22-25-9-10-33(22)18-5-7-19(8-6-18)34-24-27-20(26-21-15-17(2)29-30-21)16-23(28-24)32-13-11-31(3)12-14-32;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;1-16-13-22(29-28-16)25-21-15-23(31-10-8-30(2)9-11-31)27-24(26-21)34-18-5-3-17(4-6-18)14-19(32)20-7-12-33-35-20/h4,6-9,14-15,24,34H,3,5,10-13H2,1-2H3,(H2,26,27,28,29,30);3,6,13-14,16H,4-5,7-12H2,1-2H3,(H2,28,29,30,31,32);4-10,15-16H,1,11-14H2,2-3H3,(H2,26,27,28,29,30);3-6,13-14H,7-12H2,1-2H3,(H2,26,27,28,29,30);3-6,13,15,20H,7-12,14H2,1-2H3,(H2,25,26,27,28,29).

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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]cyclopropane-1-carbonitrile has a molecular weight of 2497.19 g/mol, XLogP of 18.60, 35 rotatable bonds, 11 hydrogen bond donors, and 46 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]sulfanylpiperidin-1-yl]methanone;1-(dithiolan-3-yl)-2-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;2-[4-(2-ethenylimidazol-1-yl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylbenzoyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 162086684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).