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

C15H13F3N4O — CID 110430911

IUPAC4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
SMILESCc1ccc(O)c(Nc2nc(C(F)(F)F)nc3[nH]c(C)cc23)c1
InChIInChI=1S/C15H13F3N4O/c1-7-3-4-11(23)10(5-7)20-13-9-6-8(2)19-12(9)21-14(22-13)15(16,17)18/h3-6,23H,1-2H3,(H2,19,20,21,22)
InChIKeyZCJJIXFHUKSSIV-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.04
Rot. Bonds2

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

4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol (PubChem CID 110430911) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
PubChem CID110430911
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
SMILESCc1ccc(O)c(Nc2nc(C(F)(F)F)nc3[nH]c(C)cc23)c1
InChIInChI=1S/C15H13F3N4O/c1-7-3-4-11(23)10(5-7)20-13-9-6-8(2)19-12(9)21-14(22-13)15(16,17)18/h3-6,23H,1-2H3,(H2,19,20,21,22)
InChIKeyZCJJIXFHUKSSIV-UHFFFAOYSA-N
XLogP4.04
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol (CID 110430911) is 4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol is Cc1ccc(O)c(Nc2nc(C(F)(F)F)nc3[nH]c(C)cc23)c1.
What is the InChIKey of 4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is ZCJJIXFHUKSSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-7-3-4-11(23)10(5-7)20-13-9-6-8(2)19-12(9)21-14(22-13)15(16,17)18/h3-6,23H,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol?
4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 322.29 g/mol, XLogP of 4.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 110430911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).