N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide

C27H24FN7O3 — CID 68642150

About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide (PubChem CID 68642150) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide
• PubChem CID: 68642150
• Molecular Formula: C27H24FN7O3
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide
• SMILES: CC(C)(Oc1ccccc1)C(=O)Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1N
• InChI: InChI=1S/C27H24FN7O3/c1-27(2,38-18-9-4-3-5-10-18)26(36)31-22-15-30-25(32-24(22)29)21-14-23(20-12-13-37-34-20)35(33-21)16-17-8-6-7-11-19(17)28/h3-15H,16H2,1-2H3,(H,31,36)(H2,29,30,32)
• InChIKey: COIFPZOQZVEVNT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 133.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide?

The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide (CID 68642150) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide.

What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide?

The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide is CC(C)(Oc1ccccc1)C(=O)Nc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1N.

What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide?

The InChIKey is COIFPZOQZVEVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3/c1-27(2,38-18-9-4-3-5-10-18)26(36)31-22-15-30-25(32-24(22)29)21-14-23(20-12-13-37-34-20)35(33-21)16-17-8-6-7-11-19(17)28/h3-15H,16H2,1-2H3,(H,31,36)(H2,29,30,32).

What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide?

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide has a molecular weight of 513.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide is sourced from PubChem (CID 68642150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).