2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide

C28H31N7O4 — CID 170573566

About 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide

2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide (PubChem CID 170573566) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide
• PubChem CID: 170573566
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide
• SMILES: CC(Nc1nccc(-c2cccc(-c3cc(C(O)(C=O)CCN(C)C)on3)n2)n1)C(=O)N(C)c1ccccc1
• InChI: InChI=1S/C28H31N7O4/c1-19(26(37)35(4)20-9-6-5-7-10-20)30-27-29-15-13-23(32-27)21-11-8-12-22(31-21)24-17-25(39-33-24)28(38,18-36)14-16-34(2)3/h5-13,15,17-19,38H,14,16H2,1-4H3,(H,29,30,32)
• InChIKey: DKZFQMGVXHEEIY-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 137.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide?

The IUPAC name of 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide (CID 170573566) is 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide.

What is the SMILES notation for 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide?

The canonical SMILES for 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide is CC(Nc1nccc(-c2cccc(-c3cc(C(O)(C=O)CCN(C)C)on3)n2)n1)C(=O)N(C)c1ccccc1.

What is the InChIKey of 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide?

The InChIKey is DKZFQMGVXHEEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-19(26(37)35(4)20-9-6-5-7-10-20)30-27-29-15-13-23(32-27)21-11-8-12-22(31-21)24-17-25(39-33-24)28(38,18-36)14-16-34(2)3/h5-13,15,17-19,38H,14,16H2,1-4H3,(H,29,30,32).

What are the key properties of 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide?

2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide has a molecular weight of 529.60 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[5-[4-(dimethylamino)-2-hydroxy-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 170573566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).