2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C15H14F3N5O2S — CID 71201225

IUPAC2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIInChI=1S/C15H14F3N5O2S/c1-26(24,25)10-4-2-9(3-5-10)21-14-22-12-11(6-7-19-12)13(23-14)20-8-15(16,17)18/h2-7H,8H2,1H3,(H3,19,20,21,22,23)
InChIKeyYWXOTXBOLRZTFB-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.08
Rot. Bonds5

About 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 71201225) has the molecular formula C15H14F3N5O2S and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID71201225
Molecular FormulaC15H14F3N5O2S
Molecular Weight385.37 g/mol
Exact Mass385.08
IUPAC Name2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIInChI=1S/C15H14F3N5O2S/c1-26(24,25)10-4-2-9(3-5-10)21-14-22-12-11(6-7-19-12)13(23-14)20-8-15(16,17)18/h2-7H,8H2,1H3,(H3,19,20,21,22,23)
InChIKeyYWXOTXBOLRZTFB-UHFFFAOYSA-N
XLogP3.08
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 71201225) is 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1.
What is the InChIKey of 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is YWXOTXBOLRZTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2S/c1-26(24,25)10-4-2-9(3-5-10)21-14-22-12-11(6-7-19-12)13(23-14)20-8-15(16,17)18/h2-7H,8H2,1H3,(H3,19,20,21,22,23).
What are the key properties of 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 385.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 71201225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).