N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole

C66H53F5N20O5 — CID 162241292

About N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole

N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole (PubChem CID 162241292) has the molecular formula C66H53F5N20O5 and a molecular weight of 1301.27 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole
• PubChem CID: 162241292
• Molecular Formula: C66H53F5N20O5
• Molecular Weight: 1301.27 g/mol
• Exact Mass: 1300.44
• IUPAC Name: N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole
• SMILES: Cn1cnc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc21.N#CCc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.Nc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1NC(=O)C12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C28H27F2N7O3.C19H12F2N6O.C19H14FN7O/c29-18-3-1-2-17(23(18)30)13-37-22(19-4-5-40-36-19)7-20(35-37)25-32-12-21(24(31)34-25)33-26(38)27-8-15-6-16(9-27)11-28(39,10-15)14-27;20-13-4-2-1-3-12(13)11-27-18(16-6-8-28-26-16)9-17(25-27)19-23-10-14(21)15(24-19)5-7-22;1-26-11-22-19-17(26)9-21-18(23-19)15-8-16(14-6-7-28-25-14)27(24-15)10-12-4-2-3-5-13(12)20/h1-5,7,12,15-16,39H,6,8-11,13-14H2,(H,33,38)(H2,31,32,34);1-4,6,8-10H,5,11H2;2-9,11H,10H2,1H3
• InChIKey: ZWSXTVQYTUIBEE-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 325.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.27
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole?

The IUPAC name of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole (CID 162241292) is N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole.

What is the SMILES notation for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole?

The canonical SMILES for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole is Cn1cnc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc21.N#CCc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.Nc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1NC(=O)C12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole?

The InChIKey is ZWSXTVQYTUIBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O3.C19H12F2N6O.C19H14FN7O/c29-18-3-1-2-17(23(18)30)13-37-22(19-4-5-40-36-19)7-20(35-37)25-32-12-21(24(31)34-25)33-26(38)27-8-15-6-16(9-27)11-28(39,10-15)14-27;20-13-4-2-1-3-12(13)11-27-18(16-6-8-28-26-16)9-17(25-27)19-23-10-14(21)15(24-19)5-7-22;1-26-11-22-19-17(26)9-21-18(23-19)15-8-16(14-6-7-28-25-14)27(24-15)10-12-4-2-3-5-13(12)20/h1-5,7,12,15-16,39H,6,8-11,13-14H2,(H,33,38)(H2,31,32,34);1-4,6,8-10H,5,11H2;2-9,11H,10H2,1H3.

What are the key properties of N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole?

N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole has a molecular weight of 1301.27 g/mol, XLogP of 10.63, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-3-hydroxyadamantane-1-carboxamide;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetonitrile;3-[1-[(2-fluorophenyl)methyl]-3-(7-methylpurin-2-yl)pyrazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 162241292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).