1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone

C103H133Cl6N31O5 — CID 158147872

About 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 158147872) has the molecular formula C103H133Cl6N31O5 and a molecular weight of 2098.13 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 158147872
• Molecular Formula: C103H133Cl6N31O5
• Molecular Weight: 2098.13 g/mol
• Exact Mass: 2093.92
• IUPAC Name: 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
• SMILES: COc1cc(Nc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)c(C)cc1C1CCN(C(=O)CN(C)C)CC1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(CCC(=O)N5CCCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)CCN(C)C)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(Cl)c(C4CCN(C(=O)CN(C)C)CC4)cc3Cl)ncc2Cl)n[nH]1
• InChI: InChI=1S/C29H38ClN7O.C26H35ClN8O.C25H33ClN8O2.C23H27Cl3N8O/c1-19-15-24(22-6-11-36(12-7-22)13-8-28(38)37-9-4-5-10-37)20(2)14-23(19)17-26-31-18-25(30)29(32-26)33-27-16-21(3)34-35-27;1-16-13-22(29-26-28-15-21(27)25(31-26)30-23-14-18(3)32-33-23)17(2)12-20(16)19-6-10-35(11-7-19)24(36)8-9-34(4)5;1-15-10-18(17-6-8-34(9-7-17)23(35)14-33(3)4)21(36-5)12-20(15)28-25-27-13-19(26)24(30-25)29-22-11-16(2)31-32-22;1-13-8-20(32-31-13)29-22-18(26)11-27-23(30-22)28-19-10-16(24)15(9-17(19)25)14-4-6-34(7-5-14)21(35)12-33(2)3/h14-16,18,22H,4-13,17H2,1-3H3,(H2,31,32,33,34,35);12-15,19H,6-11H2,1-5H3,(H3,28,29,30,31,32,33);10-13,17H,6-9,14H2,1-5H3,(H3,27,28,29,30,31,32);8-11,14H,4-7,12H2,1-3H3,(H3,27,28,29,30,31,32)
• InChIKey: FUSVEQBJZZVWMR-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 405.48 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.13
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 158147872) is 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone.

What is the SMILES notation for 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?

The canonical SMILES for 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone is COc1cc(Nc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)c(C)cc1C1CCN(C(=O)CN(C)C)CC1.Cc1cc(Nc2nc(Cc3cc(C)c(C4CCN(CCC(=O)N5CCCC5)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)CCN(C)C)CC4)cc3C)ncc2Cl)n[nH]1.Cc1cc(Nc2nc(Nc3cc(Cl)c(C4CCN(C(=O)CN(C)C)CC4)cc3Cl)ncc2Cl)n[nH]1.

What is the InChIKey of 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is FUSVEQBJZZVWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O.C26H35ClN8O.C25H33ClN8O2.C23H27Cl3N8O/c1-19-15-24(22-6-11-36(12-7-22)13-8-28(38)37-9-4-5-10-37)20(2)14-23(19)17-26-31-18-25(30)29(32-26)33-27-16-21(3)34-35-27;1-16-13-22(29-26-28-15-21(27)25(31-26)30-23-14-18(3)32-33-23)17(2)12-20(16)19-6-10-35(11-7-19)24(36)8-9-34(4)5;1-15-10-18(17-6-8-34(9-7-17)23(35)14-33(3)4)21(36-5)12-20(15)28-25-27-13-19(26)24(30-25)29-22-11-16(2)31-32-22;1-13-8-20(32-31-13)29-22-18(26)11-27-23(30-22)28-19-10-16(24)15(9-17(19)25)14-4-6-34(7-5-14)21(35)12-33(2)3/h14-16,18,22H,4-13,17H2,1-3H3,(H2,31,32,33,34,35);12-15,19H,6-11H2,1-5H3,(H3,28,29,30,31,32,33);10-13,17H,6-9,14H2,1-5H3,(H3,27,28,29,30,31,32);8-11,14H,4-7,12H2,1-3H3,(H3,27,28,29,30,31,32).

What are the key properties of 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?

1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 2098.13 g/mol, XLogP of 19.68, 31 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-3-(dimethylamino)propan-1-one;1-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2-methoxy-5-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]-2,5-dimethylphenyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one;1-[4-[2,5-dichloro-4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 158147872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).