[4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol

C28H34F3N5O5 — CID 166798145

About [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol

[4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol (PubChem CID 166798145) has the molecular formula C28H34F3N5O5 and a molecular weight of 577.60 g/mol. Its IUPAC name is [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol.

Molecular Properties

• Compound Name: [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol
• PubChem CID: 166798145
• Molecular Formula: C28H34F3N5O5
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.25
• IUPAC Name: [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol
• SMILES: COc1cc(C(O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CN(C)C)c2CO)n1
• InChI: InChI=1S/C28H34F3N5O5/c1-36(2)15-18-5-4-6-23(20(18)16-37)41-26-21(28(29,30)31)14-32-27(35-26)34-22-8-7-17(13-24(22)39-3)25(38)33-19-9-11-40-12-10-19/h4-8,13-14,19,25,33,37-38H,9-12,15-16H2,1-3H3,(H,32,34,35)
• InChIKey: LZUXIXPTAXQZGX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 121.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol?

The IUPAC name of [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol (CID 166798145) is [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol.

What is the SMILES notation for [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol?

The canonical SMILES for [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol is COc1cc(C(O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(CN(C)C)c2CO)n1.

What is the InChIKey of [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol?

The InChIKey is LZUXIXPTAXQZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O5/c1-36(2)15-18-5-4-6-23(20(18)16-37)41-26-21(28(29,30)31)14-32-27(35-26)34-22-8-7-17(13-24(22)39-3)25(38)33-19-9-11-40-12-10-19/h4-8,13-14,19,25,33,37-38H,9-12,15-16H2,1-3H3,(H,32,34,35).

What are the key properties of [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol?

[4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol has a molecular weight of 577.60 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[3-[(dimethylamino)methyl]-2-(hydroxymethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(oxan-4-ylamino)methanol is sourced from PubChem (CID 166798145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).