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

C33H33N7O2 — CID 155689112

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

N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide (PubChem CID 155689112) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 155689112
• Molecular Formula: C33H33N7O2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.27
• IUPAC Name: N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3oncc3C)c2)n1
• InChI: InChI=1S/C33H33N7O2/c1-21-4-9-28(37-32(41)25-7-5-23(6-8-25)24-11-14-40(3)15-12-24)17-30(21)39-33-35-13-10-29(38-33)26-16-27(20-34-19-26)31-22(2)18-36-42-31/h4-10,13,16-20,24H,11-12,14-15H2,1-3H3,(H,37,41)(H,35,38,39)
• InChIKey: OOGKDIKKHKNMNL-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 109.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide (CID 155689112) is N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide.

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

The canonical SMILES for N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide is Cc1ccc(NC(=O)c2ccc(C3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3oncc3C)c2)n1.

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

The InChIKey is OOGKDIKKHKNMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O2/c1-21-4-9-28(37-32(41)25-7-5-23(6-8-25)24-11-14-40(3)15-12-24)17-30(21)39-33-35-13-10-29(38-33)26-16-27(20-34-19-26)31-22(2)18-36-42-31/h4-10,13,16-20,24H,11-12,14-15H2,1-3H3,(H,37,41)(H,35,38,39).

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

N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 559.67 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 155689112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).