1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C121H155N35O6S5 — CID 160904316

About 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 160904316) has the molecular formula C121H155N35O6S5 and a molecular weight of 2356.14 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 160904316
• Molecular Formula: C121H155N35O6S5
• Molecular Weight: 2356.14 g/mol
• Exact Mass: 2354.15
• IUPAC Name: 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: C.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(CC(C)=O)cc3)n2)CC1.CCc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(CC(=O)C(C)(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC[N+](C)([O-])CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1
• InChI: InChI=1S/C25H31N7OS.C25H33N7OS.C24H29N7O2S.2C23H29N7OS.CH4/c1-3-19-15-23(30-29-19)26-22-16-24(32-12-10-31(2)11-13-32)28-25(27-22)34-20-8-4-17(5-9-20)14-21(33)18-6-7-18;1-17-14-22(30-29-17)26-21-16-23(32-12-10-31(5)11-13-32)28-24(27-21)34-19-8-6-18(7-9-19)15-20(33)25(2,3)4;1-16-13-22(29-28-16)25-21-15-23(30-9-11-31(2,33)12-10-30)27-24(26-21)34-19-7-3-17(4-8-19)14-20(32)18-5-6-18;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;1-4-29-9-11-30(12-10-29)22-15-20(24-21-13-16(2)27-28-21)25-23(26-22)32-19-7-5-18(6-8-19)14-17(3)31;/h4-5,8-9,15-16,18H,3,6-7,10-14H2,1-2H3,(H2,26,27,28,29,30);6-9,14,16H,10-13,15H2,1-5H3,(H2,26,27,28,29,30);3-4,7-8,13,15,18H,5-6,9-12,14H2,1-2H3,(H2,25,26,27,28,29);2*5-8,13,15H,4,9-12,14H2,1-3H3,(H2,24,25,26,27,28);1H4
• InChIKey: SPXRCSPVIKIGBY-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 470.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2356.14
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 160904316) is 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is C.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(Sc3ccc(CC(C)=O)cc3)n2)CC1.CCc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(CC(=O)C(C)(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC[N+](C)([O-])CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.

What is the InChIKey of 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is SPXRCSPVIKIGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7OS.C25H33N7OS.C24H29N7O2S.2C23H29N7OS.CH4/c1-3-19-15-23(30-29-19)26-22-16-24(32-12-10-31(2)11-13-32)28-25(27-22)34-20-8-4-17(5-9-20)14-21(33)18-6-7-18;1-17-14-22(30-29-17)26-21-16-23(32-12-10-31(5)11-13-32)28-24(27-21)34-19-8-6-18(7-9-19)15-20(33)25(2,3)4;1-16-13-22(29-28-16)25-21-15-23(30-9-11-31(2,33)12-10-30)27-24(26-21)34-19-7-3-17(4-8-19)14-20(32)18-5-6-18;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;1-4-29-9-11-30(12-10-29)22-15-20(24-21-13-16(2)27-28-21)25-23(26-22)32-19-7-5-18(6-8-19)14-17(3)31;/h4-5,8-9,15-16,18H,3,6-7,10-14H2,1-2H3,(H2,26,27,28,29,30);6-9,14,16H,10-13,15H2,1-5H3,(H2,26,27,28,29,30);3-4,7-8,13,15,18H,5-6,9-12,14H2,1-2H3,(H2,25,26,27,28,29);2*5-8,13,15H,4,9-12,14H2,1-3H3,(H2,24,25,26,27,28);1H4.

What are the key properties of 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 2356.14 g/mol, XLogP of 19.92, 40 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone;3,3-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one;methane;1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 160904316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).