1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one

C25H23FN6O2 — CID 137387308

About 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one

1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one (PubChem CID 137387308) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one
• PubChem CID: 137387308
• Molecular Formula: C25H23FN6O2
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.19
• IUPAC Name: 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one
• SMILES: COC(C)C(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2C1
• InChI: InChI=1S/C25H23FN6O2/c1-15(34-2)25(33)32-13-18-4-3-17(9-19(18)14-32)23-27-12-22(26)24(31-23)30-21-7-5-16(6-8-21)20-10-28-29-11-20/h3-12,15H,13-14H2,1-2H3,(H,28,29)(H,27,30,31)
• InChIKey: MVSFRGDGKLSMSH-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one?

The IUPAC name of 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one (CID 137387308) is 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one.

What is the SMILES notation for 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one?

The canonical SMILES for 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one is COC(C)C(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2C1.

What is the InChIKey of 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one?

The InChIKey is MVSFRGDGKLSMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-15(34-2)25(33)32-13-18-4-3-17(9-19(18)14-32)23-27-12-22(26)24(31-23)30-21-7-5-16(6-8-21)20-10-28-29-11-20/h3-12,15H,13-14H2,1-2H3,(H,28,29)(H,27,30,31).

What are the key properties of 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one?

1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one has a molecular weight of 458.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 137387308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).