1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone

C33H33N7OS — CID 160817387

About 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone

1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone (PubChem CID 160817387) has the molecular formula C33H33N7OS and a molecular weight of 575.74 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
• PubChem CID: 160817387
• Molecular Formula: C33H33N7OS
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.25
• IUPAC Name: 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3nncs3)c2)n1
• InChI: InChI=1S/C33H33N7OS/c1-23-3-4-25(16-31(41)26-7-5-24(6-8-26)21-40-13-11-39(2)12-14-40)15-27(23)18-32-35-10-9-30(37-32)28-17-29(20-34-19-28)33-38-36-22-42-33/h3-10,15,17,19-20,22H,11-14,16,18,21H2,1-2H3
• InChIKey: JIIKRYNUBQWMKB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 88.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone?

The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone (CID 160817387) is 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone?

The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone is Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3nncs3)c2)n1.

What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone?

The InChIKey is JIIKRYNUBQWMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7OS/c1-23-3-4-25(16-31(41)26-7-5-24(6-8-26)21-40-13-11-39(2)12-14-40)15-27(23)18-32-35-10-9-30(37-32)28-17-29(20-34-19-28)33-38-36-22-42-33/h3-10,15,17,19-20,22H,11-14,16,18,21H2,1-2H3.

What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone?

1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone has a molecular weight of 575.74 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 160817387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).