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

C34H35N7O2 — CID 148634227

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

N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 148634227) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 148634227
• Molecular Formula: C34H35N7O2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.29
• IUPAC Name: N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1cc(-c2cncc(-c3ccnc(Cc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)on1
• InChI: InChI=1S/C34H35N7O2/c1-23-4-9-30(37-34(42)26-7-5-25(6-8-26)22-41-14-12-40(3)13-15-41)18-27(23)19-33-36-11-10-31(38-33)28-17-29(21-35-20-28)32-16-24(2)39-43-32/h4-11,16-18,20-21H,12-15,19,22H2,1-3H3,(H,37,42)
• InChIKey: NITDTKNWHXBHLJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 100.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 148634227) is N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1cc(-c2cncc(-c3ccnc(Cc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)on1.

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

The InChIKey is NITDTKNWHXBHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O2/c1-23-4-9-30(37-34(42)26-7-5-25(6-8-26)22-41-14-12-40(3)13-15-41)18-27(23)19-33-36-11-10-31(38-33)28-17-29(21-35-20-28)32-16-24(2)39-43-32/h4-11,16-18,20-21H,12-15,19,22H2,1-3H3,(H,37,42).

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

N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 573.70 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[4-[5-(3-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 148634227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).