7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol

C28H31F3N6O4 — CID 134301538

About 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol

7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol (PubChem CID 134301538) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol.

Molecular Properties

• Compound Name: 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol
• PubChem CID: 134301538
• Molecular Formula: C28H31F3N6O4
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.24
• IUPAC Name: 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol
• SMILES: COc1cc(N2CCN(C3COC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(O)N(C)C3)n1
• InChI: InChI=1S/C28H31F3N6O4/c1-35-14-17-4-3-5-22(24(17)26(35)38)41-25-20(28(29,30)31)13-32-27(34-25)33-21-7-6-18(12-23(21)39-2)36-8-10-37(11-9-36)19-15-40-16-19/h3-7,12-13,19,26,38H,8-11,14-16H2,1-2H3,(H,32,33,34)
• InChIKey: GFXJOJMJAUVGNQ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 95.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol?

The IUPAC name of 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol (CID 134301538) is 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol.

What is the SMILES notation for 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol?

The canonical SMILES for 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol is COc1cc(N2CCN(C3COC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(O)N(C)C3)n1.

What is the InChIKey of 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol?

The InChIKey is GFXJOJMJAUVGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-35-14-17-4-3-5-22(24(17)26(35)38)41-25-20(28(29,30)31)13-32-27(34-25)33-21-7-6-18(12-23(21)39-2)36-8-10-37(11-9-36)19-15-40-16-19/h3-7,12-13,19,26,38H,8-11,14-16H2,1-2H3,(H,32,33,34).

What are the key properties of 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol?

7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol has a molecular weight of 572.59 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-1,3-dihydroisoindol-1-ol is sourced from PubChem (CID 134301538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).