4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline

C18H18F3N5O — CID 46206789

IUPAC4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)11-26-6-5-14-16(25-7-9-27-10-8-25)23-15(24-17(14)26)12-1-3-13(22)4-2-12/h1-6H,7-11,22H2
InChIKeyJNLPXPRIPAANGC-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.08
Rot. Bonds3

About 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline

4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline (PubChem CID 46206789) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline
PubChem CID46206789
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline
SMILESNc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)11-26-6-5-14-16(25-7-9-27-10-8-25)23-15(24-17(14)26)12-1-3-13(22)4-2-12/h1-6H,7-11,22H2
InChIKeyJNLPXPRIPAANGC-UHFFFAOYSA-N
XLogP3.08
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline (CID 46206789) is 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CC(F)(F)F)c3n2)cc1.
What is the InChIKey of 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline?
The InChIKey is JNLPXPRIPAANGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)11-26-6-5-14-16(25-7-9-27-10-8-25)23-15(24-17(14)26)12-1-3-13(22)4-2-12/h1-6H,7-11,22H2.
What are the key properties of 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline?
4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline has a molecular weight of 377.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 46206789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).