6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine

C25H23FN6O — CID 70977047

IUPAC6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cncc(-c3cnn(C)c3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1
InChIInChI=1S/C25H23FN6O/c1-14-13-33-25-21(14)6-17(7-22(25)26)23-8-24(31-16(3)30-23)29-15(2)18-5-19(10-27-9-18)20-11-28-32(4)12-20/h5-13,15H,1-4H3,(H,29,30,31)
InChIKeyACTWBTJSOQXUOX-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.61
Rot. Bonds5

About 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine

6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine (PubChem CID 70977047) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
PubChem CID70977047
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cncc(-c3cnn(C)c3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1
InChIInChI=1S/C25H23FN6O/c1-14-13-33-25-21(14)6-17(7-22(25)26)23-8-24(31-16(3)30-23)29-15(2)18-5-19(10-27-9-18)20-11-28-32(4)12-20/h5-13,15H,1-4H3,(H,29,30,31)
InChIKeyACTWBTJSOQXUOX-UHFFFAOYSA-N
XLogP5.61
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine (CID 70977047) is 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cncc(-c3cnn(C)c3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1.
What is the InChIKey of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The InChIKey is ACTWBTJSOQXUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-14-13-33-25-21(14)6-17(7-22(25)26)23-8-24(31-16(3)30-23)29-15(2)18-5-19(10-27-9-18)20-11-28-32(4)12-20/h5-13,15H,1-4H3,(H,29,30,31).
What are the key properties of 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine has a molecular weight of 442.50 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).