N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide

C12H10F3N5O — CID 138465681

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCn1cc(C#CCNC(=O)C(F)(F)F)c2c(N)ncnc21
InChIInChI=1S/C12H10F3N5O/c1-20-5-7(8-9(16)18-6-19-10(8)20)3-2-4-17-11(21)12(13,14)15/h5-6H,4H2,1H3,(H,17,21)(H2,16,18,19)
InChIKeyRATLLOBRZISGLV-UHFFFAOYSA-N
MW297.24 g/mol
LogP0.58
Rot. Bonds1

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 138465681) has the molecular formula C12H10F3N5O and a molecular weight of 297.24 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID138465681
Molecular FormulaC12H10F3N5O
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCn1cc(C#CCNC(=O)C(F)(F)F)c2c(N)ncnc21
InChIInChI=1S/C12H10F3N5O/c1-20-5-7(8-9(16)18-6-19-10(8)20)3-2-4-17-11(21)12(13,14)15/h5-6H,4H2,1H3,(H,17,21)(H2,16,18,19)
InChIKeyRATLLOBRZISGLV-UHFFFAOYSA-N
XLogP0.58
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 138465681) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide is Cn1cc(C#CCNC(=O)C(F)(F)F)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is RATLLOBRZISGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O/c1-20-5-7(8-9(16)18-6-19-10(8)20)3-2-4-17-11(21)12(13,14)15/h5-6H,4H2,1H3,(H,17,21)(H2,16,18,19).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 297.24 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 138465681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).