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

C28H38N8OS — CID 159969021

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

1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (PubChem CID 159969021) has the molecular formula C28H38N8OS and a molecular weight of 534.73 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
• PubChem CID: 159969021
• Molecular Formula: C28H38N8OS
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.29
• IUPAC Name: 1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone
• SMILES: Cc1cc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCN(CCN(C)C)CC3)c2C)n[nH]1
• InChI: InChI=1S/C28H38N8OS/c1-19-17-25(33-32-19)29-26-20(2)27(36-15-13-35(14-16-36)12-11-34(3)4)31-28(30-26)38-23-9-5-21(6-10-23)18-24(37)22-7-8-22/h5-6,9-10,17,22H,7-8,11-16,18H2,1-4H3,(H2,29,30,31,32,33)
• InChIKey: OEHJPYHJVQPOQU-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone (CID 159969021) is 1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone.

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

The canonical SMILES for 1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is Cc1cc(Nc2nc(Sc3ccc(CC(=O)C4CC4)cc3)nc(N3CCN(CCN(C)C)CC3)c2C)n[nH]1.

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

The InChIKey is OEHJPYHJVQPOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8OS/c1-19-17-25(33-32-19)29-26-20(2)27(36-15-13-35(14-16-36)12-11-34(3)4)31-28(30-26)38-23-9-5-21(6-10-23)18-24(37)22-7-8-22/h5-6,9-10,17,22H,7-8,11-16,18H2,1-4H3,(H2,29,30,31,32,33).

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

1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone has a molecular weight of 534.73 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 159969021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).