5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C15H14F3N5 — CID 175521077

IUPAC5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ccc(-c2cn(C(CF)C(F)F)c3ncnc(N)c23)cc1
InChIInChI=1S/C15H14F3N5/c16-5-11(13(17)18)23-6-10(8-1-3-9(19)4-2-8)12-14(20)21-7-22-15(12)23/h1-4,6-7,11,13H,5,19H2,(H2,20,21,22)
InChIKeyQONXSFFDLJNHEK-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.04
Rot. Bonds4

About 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 175521077) has the molecular formula C15H14F3N5 and a molecular weight of 321.31 g/mol. Its IUPAC name is 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID175521077
Molecular FormulaC15H14F3N5
Molecular Weight321.31 g/mol
Exact Mass321.12
IUPAC Name5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ccc(-c2cn(C(CF)C(F)F)c3ncnc(N)c23)cc1
InChIInChI=1S/C15H14F3N5/c16-5-11(13(17)18)23-6-10(8-1-3-9(19)4-2-8)12-14(20)21-7-22-15(12)23/h1-4,6-7,11,13H,5,19H2,(H2,20,21,22)
InChIKeyQONXSFFDLJNHEK-UHFFFAOYSA-N
XLogP3.04
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 175521077) is 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ccc(-c2cn(C(CF)C(F)F)c3ncnc(N)c23)cc1.
What is the InChIKey of 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QONXSFFDLJNHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5/c16-5-11(13(17)18)23-6-10(8-1-3-9(19)4-2-8)12-14(20)21-7-22-15(12)23/h1-4,6-7,11,13H,5,19H2,(H2,20,21,22).
What are the key properties of 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 321.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-7-(1,1,3-trifluoropropan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175521077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).