HJTBAIIORPGAJN-UHFFFAOYSA-N

C₂₆H₂₈F₃N₇O₃ — CID 118881057

About HJTBAIIORPGAJN-UHFFFAOYSA-N

HJTBAIIORPGAJN-UHFFFAOYSA-N (PubChem CID 118881057) has the molecular formula C₂₆H₂₈F₃N₇O₃ and a molecular weight of 543.55 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: HJTBAIIORPGAJN-UHFFFAOYSA-N
• PubChem CID: 118881057
• Molecular Formula: C₂₆H₂₈F₃N₇O₃
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)c3cnc(C(F)(F)F)nc3)n2)c1
• InChI: InChI=1S/C26H28F3N7O3/c1-14-22(21-15(2)35-39-16(21)3)33-23(17-7-6-8-20(9-17)38-13-19(37)12-30-4)34-24(14)36(5)18-10-31-25(32-11-18)26(27,28)29/h6-11,19,30,37H,12-13H2,1-5H3
• InChIKey: HJTBAIIORPGAJN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 122.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of HJTBAIIORPGAJN-UHFFFAOYSA-N?

The IUPAC name of HJTBAIIORPGAJN-UHFFFAOYSA-N (CID 118881057) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[methyl-[2-(trifluoromethyl)pyrimidin-5-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for HJTBAIIORPGAJN-UHFFFAOYSA-N?

The canonical SMILES for HJTBAIIORPGAJN-UHFFFAOYSA-N is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N(C)c3cnc(C(F)(F)F)nc3)n2)c1.

What is the InChIKey of HJTBAIIORPGAJN-UHFFFAOYSA-N?

The InChIKey is HJTBAIIORPGAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-14-22(21-15(2)35-39-16(21)3)33-23(17-7-6-8-20(9-17)38-13-19(37)12-30-4)34-24(14)36(5)18-10-31-25(32-11-18)26(27,28)29/h6-11,19,30,37H,12-13H2,1-5H3.

What are the key properties of HJTBAIIORPGAJN-UHFFFAOYSA-N?

HJTBAIIORPGAJN-UHFFFAOYSA-N has a molecular weight of 543.55 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for HJTBAIIORPGAJN-UHFFFAOYSA-N is sourced from PubChem (CID 118881057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118881057 — identifiers, structure, computed properties (public domain)

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