1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one

C26H36N8OS — CID 158223242

About 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one

1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one (PubChem CID 158223242) has the molecular formula C26H36N8OS and a molecular weight of 508.70 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
• PubChem CID: 158223242
• Molecular Formula: C26H36N8OS
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.27
• IUPAC Name: 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
• SMILES: CC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CCN(C)C)CC3C)n2)cc1
• InChI: InChI=1S/C26H36N8OS/c1-18-14-24(31-30-18)27-23-16-25(34-13-12-33(17-19(34)2)11-10-32(4)5)29-26(28-23)36-22-8-6-21(7-9-22)15-20(3)35/h6-9,14,16,19H,10-13,15,17H2,1-5H3,(H2,27,28,29,30,31)
• InChIKey: GDMPHKXOGZXGIP-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.70
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

The IUPAC name of 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one (CID 158223242) is 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one.

What is the SMILES notation for 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

The canonical SMILES for 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one is CC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CCN(C)C)CC3C)n2)cc1.

What is the InChIKey of 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

The InChIKey is GDMPHKXOGZXGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8OS/c1-18-14-24(31-30-18)27-23-16-25(34-13-12-33(17-19(34)2)11-10-32(4)5)29-26(28-23)36-22-8-6-21(7-9-22)15-20(3)35/h6-9,14,16,19H,10-13,15,17H2,1-5H3,(H2,27,28,29,30,31).

What are the key properties of 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one has a molecular weight of 508.70 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-(dimethylamino)ethyl]-2-methylpiperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one is sourced from PubChem (CID 158223242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).