1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C27H33N5O3S — CID 122348395

About 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 122348395) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
• PubChem CID: 122348395
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
• SMILES: Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cc4ccc(S(=O)(=O)C(C)C)cc4)CC3)n2)cc1
• InChI: InChI=1S/C27H33N5O3S/c1-19(2)36(34,35)24-11-7-22(8-12-24)18-26(33)32-15-13-31(14-16-32)25-17-21(4)28-27(30-25)29-23-9-5-20(3)6-10-23/h5-12,17,19H,13-16,18H2,1-4H3,(H,28,29,30)
• InChIKey: JDVPZDQVDTUBPD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

The IUPAC name of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 122348395) is 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

What is the SMILES notation for 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

The canonical SMILES for 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Cc4ccc(S(=O)(=O)C(C)C)cc4)CC3)n2)cc1.

What is the InChIKey of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

The InChIKey is JDVPZDQVDTUBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-19(2)36(34,35)24-11-7-22(8-12-24)18-26(33)32-15-13-31(14-16-32)25-17-21(4)28-27(30-25)29-23-9-5-20(3)6-10-23/h5-12,17,19H,13-16,18H2,1-4H3,(H,28,29,30).

What are the key properties of 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?

1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 507.66 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 122348395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).