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

C27H38N8O2S — CID 161377369

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

1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 161377369) has the molecular formula C27H38N8O2S and a molecular weight of 538.72 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 161377369
• Molecular Formula: C27H38N8O2S
• Molecular Weight: 538.72 g/mol
• Exact Mass: 538.28
• IUPAC Name: 1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCN(CCN(C)C)CC3)n2)cc1
• InChI: InChI=1S/C27H38N8O2S/c1-6-21(36)18-20-7-9-22(10-8-20)38-27-29-25(28-23-17-19(2)31-32-23)24(37-5)26(30-27)35-15-13-34(14-16-35)12-11-33(3)4/h7-10,17H,6,11-16,18H2,1-5H3,(H2,28,29,30,31,32)
• InChIKey: VRGDFPLIPJPMIL-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.72
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 161377369) is 1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

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

The canonical SMILES for 1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(OC)c(N3CCN(CCN(C)C)CC3)n2)cc1.

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

The InChIKey is VRGDFPLIPJPMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O2S/c1-6-21(36)18-20-7-9-22(10-8-20)38-27-29-25(28-23-17-19(2)31-32-23)24(37-5)26(30-27)35-15-13-34(14-16-35)12-11-33(3)4/h7-10,17H,6,11-16,18H2,1-5H3,(H2,28,29,30,31,32).

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

1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 538.72 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 161377369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).