2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol

C28H27FN6O3 — CID 89488589

IUPAC2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol
SMILESCCOc1cc(O)c(Cn2nc(-c3ncc(OC)c(Nc4cc(C)nc(C)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H27FN6O3/c1-5-38-19-12-22(29)21(24(36)13-19)15-35-23-9-7-6-8-20(23)26(34-35)28-30-14-25(37-4)27(33-28)32-18-10-16(2)31-17(3)11-18/h6-14,36H,5,15H2,1-4H3,(H,30,31,32,33)
InChIKeyKKHICXAIQOBJIR-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.55
Rot. Bonds8

About 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol

2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol (PubChem CID 89488589) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol.

Molecular Properties

Compound Name2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol
PubChem CID89488589
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol
SMILESCCOc1cc(O)c(Cn2nc(-c3ncc(OC)c(Nc4cc(C)nc(C)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H27FN6O3/c1-5-38-19-12-22(29)21(24(36)13-19)15-35-23-9-7-6-8-20(23)26(34-35)28-30-14-25(37-4)27(33-28)32-18-10-16(2)31-17(3)11-18/h6-14,36H,5,15H2,1-4H3,(H,30,31,32,33)
InChIKeyKKHICXAIQOBJIR-UHFFFAOYSA-N
XLogP5.55
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol?
The IUPAC name of 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol (CID 89488589) is 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol.
What is the SMILES notation for 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol?
The canonical SMILES for 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol is CCOc1cc(O)c(Cn2nc(-c3ncc(OC)c(Nc4cc(C)nc(C)c4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol?
The InChIKey is KKHICXAIQOBJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-5-38-19-12-22(29)21(24(36)13-19)15-35-23-9-7-6-8-20(23)26(34-35)28-30-14-25(37-4)27(33-28)32-18-10-16(2)31-17(3)11-18/h6-14,36H,5,15H2,1-4H3,(H,30,31,32,33).
What are the key properties of 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol?
2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol has a molecular weight of 514.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(2,6-dimethyl-4-pyridinyl)amino]-5-methoxypyrimidin-2-yl]indazol-1-yl]methyl]-5-ethoxy-3-fluorophenol is sourced from PubChem (CID 89488589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).