tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C130H159N33O7S5 — CID 158579892

About tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 158579892) has the molecular formula C130H159N33O7S5 and a molecular weight of 2456.26 g/mol. Its IUPAC name is tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 158579892
• Molecular Formula: C130H159N33O7S5
• Molecular Weight: 2456.26 g/mol
• Exact Mass: 2454.17
• IUPAC Name: tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)NC(C)C3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C)C3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(c4ccccc4)CC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCC(C)CC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
• InChI: InChI=1S/C29H37N7O3S.C28H31N7OS.C26H32N6OS.C24H31N7OS.C23H28N6OS/c1-5-21(37)16-19-6-10-22(11-7-19)40-27-31-24(30-25-17-23(33-34-25)20-8-9-20)18-26(32-27)35-12-14-36(15-13-35)28(38)39-29(2,3)4;1-3-23(36)18-21-9-11-24(12-10-21)37-28-30-25(29-26-17-20(2)32-33-26)19-27(31-28)35-15-13-34(14-16-35)22-7-5-4-6-8-22;1-3-20(33)14-18-4-8-21(9-5-18)34-26-28-23(27-24-15-22(30-31-24)19-6-7-19)16-25(29-26)32-12-10-17(2)11-13-32;1-5-19(32)11-18-6-8-20(9-7-18)33-24-27-21(26-22-10-15(2)29-30-22)12-23(28-24)31-13-16(3)25-17(4)14-31;1-4-18(30)12-17-5-7-19(8-6-17)31-23-25-20(24-21-11-16(3)27-28-21)13-22(26-23)29-10-9-15(2)14-29/h6-7,10-11,17-18,20H,5,8-9,12-16H2,1-4H3,(H2,30,31,32,33,34);4-12,17,19H,3,13-16,18H2,1-2H3,(H2,29,30,31,32,33);4-5,8-9,15-17,19H,3,6-7,10-14H2,1-2H3,(H2,27,28,29,30,31);6-10,12,16-17,25H,5,11,13-14H2,1-4H3,(H2,26,27,28,29,30);5-8,11,13,15H,4,9-10,12,14H2,1-3H3,(H2,24,25,26,27,28)
• InChIKey: HTCUOSNAWMWNGV-UHFFFAOYSA-N
• XLogP: 25.41
• TPSA: 478.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 43
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2456.26
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 158579892) is tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)NC(C)C3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(C)C3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(c4ccccc4)CC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCC(C)CC3)n2)cc1.CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.

What is the InChIKey of tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is HTCUOSNAWMWNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3S.C28H31N7OS.C26H32N6OS.C24H31N7OS.C23H28N6OS/c1-5-21(37)16-19-6-10-22(11-7-19)40-27-31-24(30-25-17-23(33-34-25)20-8-9-20)18-26(32-27)35-12-14-36(15-13-35)28(38)39-29(2,3)4;1-3-23(36)18-21-9-11-24(12-10-21)37-28-30-25(29-26-17-20(2)32-33-26)19-27(31-28)35-15-13-34(14-16-35)22-7-5-4-6-8-22;1-3-20(33)14-18-4-8-21(9-5-18)34-26-28-23(27-24-15-22(30-31-24)19-6-7-19)16-25(29-26)32-12-10-17(2)11-13-32;1-5-19(32)11-18-6-8-20(9-7-18)33-24-27-21(26-22-10-15(2)29-30-22)12-23(28-24)31-13-16(3)25-17(4)14-31;1-4-18(30)12-17-5-7-19(8-6-17)31-23-25-20(24-21-11-16(3)27-28-21)13-22(26-23)29-10-9-15(2)14-29/h6-7,10-11,17-18,20H,5,8-9,12-16H2,1-4H3,(H2,30,31,32,33,34);4-12,17,19H,3,13-16,18H2,1-2H3,(H2,29,30,31,32,33);4-5,8-9,15-17,19H,3,6-7,10-14H2,1-2H3,(H2,27,28,29,30,31);6-10,12,16-17,25H,5,11,13-14H2,1-4H3,(H2,26,27,28,29,30);5-8,11,13,15H,4,9-10,12,14H2,1-3H3,(H2,24,25,26,27,28).

What are the key properties of tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 2456.26 g/mol, XLogP of 25.41, 43 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(2-oxobutyl)phenyl]sulfanylpyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-(3,5-dimethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-methylpyrrolidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one;1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 158579892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).