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

C27H27N5O — CID 70977659

IUPAC6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1coc2ccc(-c3cc(NC(C)c4cccc(-c5cnn(C)c5)c4)nc(C)n3)cc12
InChIInChI=1S/C27H27N5O/c1-5-19-16-33-26-10-9-22(12-24(19)26)25-13-27(31-18(3)30-25)29-17(2)20-7-6-8-21(11-20)23-14-28-32(4)15-23/h6-17H,5H2,1-4H3,(H,29,30,31)
InChIKeyWIOALFQYLKAZGA-UHFFFAOYSA-N
MW437.55 g/mol
LogP6.33
Rot. Bonds6

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

6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977659) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977659
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCCc1coc2ccc(-c3cc(NC(C)c4cccc(-c5cnn(C)c5)c4)nc(C)n3)cc12
InChIInChI=1S/C27H27N5O/c1-5-19-16-33-26-10-9-22(12-24(19)26)25-13-27(31-18(3)30-25)29-17(2)20-7-6-8-21(11-20)23-14-28-32(4)15-23/h6-17H,5H2,1-4H3,(H,29,30,31)
InChIKeyWIOALFQYLKAZGA-UHFFFAOYSA-N
XLogP6.33
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 70977659) is 6-(3-ethyl-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-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is CCc1coc2ccc(-c3cc(NC(C)c4cccc(-c5cnn(C)c5)c4)nc(C)n3)cc12.
What is the InChIKey of 6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is WIOALFQYLKAZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-5-19-16-33-26-10-9-22(12-24(19)26)25-13-27(31-18(3)30-25)29-17(2)20-7-6-8-21(11-20)23-14-28-32(4)15-23/h6-17H,5H2,1-4H3,(H,29,30,31).
What are the key properties of 6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 437.55 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).