2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol

C20H19FN6O — CID 54672933

IUPAC2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(F)cc4O)n3)cc2nn1C
InChIInChI=1S/C20H19FN6O/c1-12-15-6-5-14(11-17(15)25-27(12)3)26(2)19-8-9-22-20(24-19)23-16-7-4-13(21)10-18(16)28/h4-11,28H,1-3H3,(H,22,23,24)
InChIKeyFSAYPLFQDIPWHG-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.03
Rot. Bonds4

About 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol

2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol (PubChem CID 54672933) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol.

Molecular Properties

Compound Name2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol
PubChem CID54672933
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol
SMILESCc1c2ccc(N(C)c3ccnc(Nc4ccc(F)cc4O)n3)cc2nn1C
InChIInChI=1S/C20H19FN6O/c1-12-15-6-5-14(11-17(15)25-27(12)3)26(2)19-8-9-22-20(24-19)23-16-7-4-13(21)10-18(16)28/h4-11,28H,1-3H3,(H,22,23,24)
InChIKeyFSAYPLFQDIPWHG-UHFFFAOYSA-N
XLogP4.03
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol?
The IUPAC name of 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol (CID 54672933) is 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol.
What is the SMILES notation for 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol?
The canonical SMILES for 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol is Cc1c2ccc(N(C)c3ccnc(Nc4ccc(F)cc4O)n3)cc2nn1C.
What is the InChIKey of 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol?
The InChIKey is FSAYPLFQDIPWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-12-15-6-5-14(11-17(15)25-27(12)3)26(2)19-8-9-22-20(24-19)23-16-7-4-13(21)10-18(16)28/h4-11,28H,1-3H3,(H,22,23,24).
What are the key properties of 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol?
2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol has a molecular weight of 378.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-5-fluorophenol is sourced from PubChem (CID 54672933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).