2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C135H151N35O7S5 — CID 158115384

About 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one

2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 158115384) has the molecular formula C135H151N35O7S5 and a molecular weight of 2536.27 g/mol. Its IUPAC name is 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 158115384
• Molecular Formula: C135H151N35O7S5
• Molecular Weight: 2536.27 g/mol
• Exact Mass: 2534.11
• IUPAC Name: 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CCC(=O)Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N(C)c3ccccc3)n2)cc1.C[C@@H]1CN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)C[C@H](C)N1.Cc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.O=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)cc1)C1CC1.O=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1)C1CC1
• InChI: InChI=1S/C30H33N7OS.C29H31N7OS.C28H34N8O3S.C24H29N7OS.C24H24N6OS/c1-21-17-28(35-34-21)31-27-19-29(37-15-13-36(14-16-37)20-23-5-3-2-4-6-23)33-30(32-27)39-25-11-7-22(8-12-25)18-26(38)24-9-10-24;37-25(23-8-9-23)18-21-6-10-24(11-7-21)38-29-32-27(31-26-12-13-30-34-26)19-28(33-29)36-16-14-35(15-17-36)20-22-4-2-1-3-5-22;37-23(21-3-4-21)17-20-1-5-22(6-2-20)40-28-31-25(30-24-7-8-29-33-24)18-26(32-28)35-11-9-34(10-12-35)19-27(38)36-13-15-39-16-14-36;1-15-13-31(14-16(2)26-15)23-12-22(27-21-9-10-25-30-21)28-24(29-23)33-19-7-3-17(4-8-19)11-20(32)18-5-6-18;1-3-19(31)15-17-9-11-20(12-10-17)32-24-27-22(26-21-13-14-25-29-21)16-23(28-24)30(2)18-7-5-4-6-8-18/h2-8,11-12,17,19,24H,9-10,13-16,18,20H2,1H3,(H2,31,32,33,34,35);1-7,10-13,19,23H,8-9,14-18,20H2,(H2,30,31,32,33,34);1-2,5-8,18,21H,3-4,9-17,19H2,(H2,29,30,31,32,33);3-4,7-10,12,15-16,18,26H,5-6,11,13-14H2,1-2H3,(H2,25,27,28,29,30);4-14,16H,3,15H2,1-2H3,(H2,25,26,27,28,29)/t;;;15-,16+
• InChIKey: FQXZVGSBDVXCEI-XPBNADIDSA-N
• XLogP: 21.97
• TPSA: 485.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 47
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2536.27
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 158115384) is 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CCC(=O)Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N(C)c3ccccc3)n2)cc1.C[C@@H]1CN(c2cc(Nc3ccn[nH]3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)C[C@H](C)N1.Cc1cc(Nc2cc(N3CCN(Cc4ccccc4)CC3)nc(Sc3ccc(CC(=O)C4CC4)cc3)n2)n[nH]1.O=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCN(CC(=O)N4CCOCC4)CC3)n2)cc1)C1CC1.O=C(Cc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N3CCN(Cc4ccccc4)CC3)n2)cc1)C1CC1.

What is the InChIKey of 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is FQXZVGSBDVXCEI-XPBNADIDSA-N. The full InChI is InChI=1S/C30H33N7OS.C29H31N7OS.C28H34N8O3S.C24H29N7OS.C24H24N6OS/c1-21-17-28(35-34-21)31-27-19-29(37-15-13-36(14-16-37)20-23-5-3-2-4-6-23)33-30(32-27)39-25-11-7-22(8-12-25)18-26(38)24-9-10-24;37-25(23-8-9-23)18-21-6-10-24(11-7-21)38-29-32-27(31-26-12-13-30-34-26)19-28(33-29)36-16-14-35(15-17-36)20-22-4-2-1-3-5-22;37-23(21-3-4-21)17-20-1-5-22(6-2-20)40-28-31-25(30-24-7-8-29-33-24)18-26(32-28)35-11-9-34(10-12-35)19-27(38)36-13-15-39-16-14-36;1-15-13-31(14-16(2)26-15)23-12-22(27-21-9-10-25-30-21)28-24(29-23)33-19-7-3-17(4-8-19)11-20(32)18-5-6-18;1-3-19(31)15-17-9-11-20(12-10-17)32-24-27-22(26-21-13-14-25-29-21)16-23(28-24)30(2)18-7-5-4-6-8-18/h2-8,11-12,17,19,24H,9-10,13-16,18,20H2,1H3,(H2,31,32,33,34,35);1-7,10-13,19,23H,8-9,14-18,20H2,(H2,30,31,32,33,34);1-2,5-8,18,21H,3-4,9-17,19H2,(H2,29,30,31,32,33);3-4,7-10,12,15-16,18,26H,5-6,11,13-14H2,1-2H3,(H2,25,27,28,29,30);4-14,16H,3,15H2,1-2H3,(H2,25,26,27,28,29)/t;;;15-,16+;.

What are the key properties of 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 2536.27 g/mol, XLogP of 21.97, 47 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-benzylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;2-[4-[4-(4-benzylpiperazin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-1-cyclopropylethanone;1-cyclopropyl-2-[4-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone;1-[4-[4-(N-methylanilino)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 158115384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).