N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

C23H20FN7O3 — CID 89184383

About N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (PubChem CID 89184383) has the molecular formula C23H20FN7O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
• PubChem CID: 89184383
• Molecular Formula: C23H20FN7O3
• Molecular Weight: 461.46 g/mol
• Exact Mass: 461.16
• IUPAC Name: N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
• SMILES: COc1cc(CNC(=O)c2cc(C3=NOC(c4cnc5[nH]ncc5c4)C3)nc(C)n2)ccc1F
• InChI: InChI=1S/C23H20FN7O3/c1-12-28-17(18-8-20(34-31-18)14-6-15-11-27-30-22(15)25-10-14)7-19(29-12)23(32)26-9-13-3-4-16(24)21(5-13)33-2/h3-7,10-11,20H,8-9H2,1-2H3,(H,26,32)(H,25,27,30)
• InChIKey: WHZUKRXYHUFFHD-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 127.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.46
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (CID 89184383) is N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is COc1cc(CNC(=O)c2cc(C3=NOC(c4cnc5[nH]ncc5c4)C3)nc(C)n2)ccc1F.

What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The InChIKey is WHZUKRXYHUFFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O3/c1-12-28-17(18-8-20(34-31-18)14-6-15-11-27-30-22(15)25-10-14)7-19(29-12)23(32)26-9-13-3-4-16(24)21(5-13)33-2/h3-7,10-11,20H,8-9H2,1-2H3,(H,26,32)(H,25,27,30).

What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide has a molecular weight of 461.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-6-[5-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 89184383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).