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

C14H13F3N6O — CID 89366801

IUPAC2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
SMILESNc1cc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)ccc1O
InChIInChI=1S/C14H13F3N6O/c15-14(16,17)6-20-12-8-3-4-19-11(8)22-13(23-12)21-7-1-2-10(24)9(18)5-7/h1-5,24H,6,18H2,(H3,19,20,21,22,23)
InChIKeyFHOPAUFUAUZURU-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.96
Rot. Bonds4

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

2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol (PubChem CID 89366801) has the molecular formula C14H13F3N6O and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
PubChem CID89366801
Molecular FormulaC14H13F3N6O
Molecular Weight338.29 g/mol
Exact Mass338.11
IUPAC Name2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
SMILESNc1cc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)ccc1O
InChIInChI=1S/C14H13F3N6O/c15-14(16,17)6-20-12-8-3-4-19-11(8)22-13(23-12)21-7-1-2-10(24)9(18)5-7/h1-5,24H,6,18H2,(H3,19,20,21,22,23)
InChIKeyFHOPAUFUAUZURU-UHFFFAOYSA-N
XLogP2.96
TPSA111.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol (CID 89366801) is 2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol is Nc1cc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)ccc1O.
What is the InChIKey of 2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol?
The InChIKey is FHOPAUFUAUZURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O/c15-14(16,17)6-20-12-8-3-4-19-11(8)22-13(23-12)21-7-1-2-10(24)9(18)5-7/h1-5,24H,6,18H2,(H3,19,20,21,22,23).
What are the key properties of 2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol?
2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol has a molecular weight of 338.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 89366801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).