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

C25H22FN5O — CID 70977525

IUPAC6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cc(F)c3occc3c2)n1
InChIInChI=1S/C25H22FN5O/c1-15(17-5-4-6-18(9-17)21-13-27-31(3)14-21)28-24-12-23(29-16(2)30-24)20-10-19-7-8-32-25(19)22(26)11-20/h4-15H,1-3H3,(H,28,29,30)
InChIKeyMEGNKLYIKHNANF-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.91
Rot. Bonds5

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

6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977525) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977525
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cc(F)c3occc3c2)n1
InChIInChI=1S/C25H22FN5O/c1-15(17-5-4-6-18(9-17)21-13-27-31(3)14-21)28-24-12-23(29-16(2)30-24)20-10-19-7-8-32-25(19)22(26)11-20/h4-15H,1-3H3,(H,28,29,30)
InChIKeyMEGNKLYIKHNANF-UHFFFAOYSA-N
XLogP5.91
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70977525) is 6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cc(F)c3occc3c2)n1.
What is the InChIKey of 6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is MEGNKLYIKHNANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-15(17-5-4-6-18(9-17)21-13-27-31(3)14-21)28-24-12-23(29-16(2)30-24)20-10-19-7-8-32-25(19)22(26)11-20/h4-15H,1-3H3,(H,28,29,30).
What are the key properties of 6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 427.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).