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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Related Compounds

2-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-ylamino)phenol
CID 44416137
4-Methyl-2-[(2-phenyl-4-quinazolinyl)amino]phenol
CID 725403
2-(5-Allyl-6-methyl-2-phenyl-pyrimidin-4-ylamino)-phenol
CID 1629933
4-(5,7-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}imidazo[1,2-a]pyrimidin-2-yl)phenol
CID 6621801
2-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)phenol
CID 168297826
4-Methyl-2-{[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino}phenol
CID 20898981
4-(2-Hydroxy-5-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732459
4-[4-[(4-fluorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
CID 56934984
2-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]pyrimidin-2-yl]amino]phenol
CID 59823350
4-[4-(4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
CID 60020831
4-[4-(3-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol
CID 60020996
N-[2-methoxy-5-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
CID 72548797

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).