1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one

C25H23F3N4O2 — CID 54489469

IUPAC1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H23F3N4O2/c1-4-20(33)18-11-16(25(26,27)28)7-10-21(18)34-17-8-5-15(6-9-17)19-12-32(14(2)3)24-22(19)23(29)30-13-31-24/h5-14H,4H2,1-3H3,(H2,29,30,31)
InChIKeyXUSAACHSZVODLC-UHFFFAOYSA-N
MW468.48 g/mol
LogP6.67
Rot. Bonds6

About 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one

1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 54489469) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one
PubChem CID54489469
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cn(C(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H23F3N4O2/c1-4-20(33)18-11-16(25(26,27)28)7-10-21(18)34-17-8-5-15(6-9-17)19-12-32(14(2)3)24-22(19)23(29)30-13-31-24/h5-14H,4H2,1-3H3,(H2,29,30,31)
InChIKeyXUSAACHSZVODLC-UHFFFAOYSA-N
XLogP6.67
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one (CID 54489469) is 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one is CCC(=O)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cn(C(C)C)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is XUSAACHSZVODLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-4-20(33)18-11-16(25(26,27)28)7-10-21(18)34-17-8-5-15(6-9-17)19-12-32(14(2)3)24-22(19)23(29)30-13-31-24/h5-14H,4H2,1-3H3,(H2,29,30,31).
What are the key properties of 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one?
1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 468.48 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 54489469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).