2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol

C25H42N8O3S — CID 161049726

About 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol

2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 161049726) has the molecular formula C25H42N8O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol
• PubChem CID: 161049726
• Molecular Formula: C25H42N8O3S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.31
• IUPAC Name: 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol
• SMILES: Cc1cnc(NC2CCN(S(=O)(=O)CCCN3CCN(C)CC3)CC2)nc1-c1cnn(CC(C)(C)O)c1
• InChI: InChI=1S/C25H42N8O3S/c1-20-16-26-24(29-23(20)21-17-27-32(18-21)19-25(2,3)34)28-22-6-9-33(10-7-22)37(35,36)15-5-8-31-13-11-30(4)12-14-31/h16-18,22,34H,5-15,19H2,1-4H3,(H,26,28,29)
• InChIKey: UBYXOPLQNVAHOR-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol?

The IUPAC name of 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol (CID 161049726) is 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol?

The canonical SMILES for 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol is Cc1cnc(NC2CCN(S(=O)(=O)CCCN3CCN(C)CC3)CC2)nc1-c1cnn(CC(C)(C)O)c1.

What is the InChIKey of 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol?

The InChIKey is UBYXOPLQNVAHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N8O3S/c1-20-16-26-24(29-23(20)21-17-27-32(18-21)19-25(2,3)34)28-22-6-9-33(10-7-22)37(35,36)15-5-8-31-13-11-30(4)12-14-31/h16-18,22,34H,5-15,19H2,1-4H3,(H,26,28,29).

What are the key properties of 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol?

2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 534.73 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 161049726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).