3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol

C14H11F3N4O — CID 110430753

IUPAC3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
SMILESCc1cc2c(Nc3cccc(O)c3)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C14H11F3N4O/c1-7-5-10-11(18-7)20-13(14(15,16)17)21-12(10)19-8-3-2-4-9(22)6-8/h2-6,22H,1H3,(H2,18,19,20,21)
InChIKeyYZVIVZDUBWYMAI-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.73
Rot. Bonds2

About 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol

3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol (PubChem CID 110430753) has the molecular formula C14H11F3N4O and a molecular weight of 308.26 g/mol. Its IUPAC name is 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
PubChem CID110430753
Molecular FormulaC14H11F3N4O
Molecular Weight308.26 g/mol
Exact Mass308.09
IUPAC Name3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
SMILESCc1cc2c(Nc3cccc(O)c3)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C14H11F3N4O/c1-7-5-10-11(18-7)20-13(14(15,16)17)21-12(10)19-8-3-2-4-9(22)6-8/h2-6,22H,1H3,(H2,18,19,20,21)
InChIKeyYZVIVZDUBWYMAI-UHFFFAOYSA-N
XLogP3.73
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol (CID 110430753) is 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol is Cc1cc2c(Nc3cccc(O)c3)nc(C(F)(F)F)nc2[nH]1.
What is the InChIKey of 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is YZVIVZDUBWYMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O/c1-7-5-10-11(18-7)20-13(14(15,16)17)21-12(10)19-8-3-2-4-9(22)6-8/h2-6,22H,1H3,(H2,18,19,20,21).
What are the key properties of 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol?
3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 308.26 g/mol, XLogP of 3.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 110430753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).