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

C35H36N6O2 — CID 158655082

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

2-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 158655082) has the molecular formula C35H36N6O2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• PubChem CID: 158655082
• Molecular Formula: C35H36N6O2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.29
• IUPAC Name: 2-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3cnoc3C)c2)n1
• InChI: InChI=1S/C35H36N6O2/c1-24-4-5-27(17-34(42)28-8-6-26(7-9-28)23-41-14-12-40(3)13-15-41)16-29(24)19-35-37-11-10-33(39-35)31-18-30(20-36-21-31)32-22-38-43-25(32)2/h4-11,16,18,20-22H,12-15,17,19,23H2,1-3H3
• InChIKey: ZWZUQFNXQTVCKF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 88.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 158655082) is 2-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

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

The canonical SMILES for 2-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3cnoc3C)c2)n1.

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

The InChIKey is ZWZUQFNXQTVCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O2/c1-24-4-5-27(17-34(42)28-8-6-26(7-9-28)23-41-14-12-40(3)13-15-41)16-29(24)19-35-37-11-10-33(39-35)31-18-30(20-36-21-31)32-22-38-43-25(32)2/h4-11,16,18,20-22H,12-15,17,19,23H2,1-3H3.

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

2-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 572.71 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-3-[[4-[5-(5-methyl-1,2-oxazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 158655082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).