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

C26H25N5O2 — CID 70977633

IUPAC6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCc3ccn(C)n3)c2)cc(-c2ccc3occc3c2)n1
InChIInChI=1S/C26H25N5O2/c1-17(19-5-4-6-23(14-19)33-16-22-9-11-31(3)30-22)27-26-15-24(28-18(2)29-26)20-7-8-25-21(13-20)10-12-32-25/h4-15,17H,16H2,1-3H3,(H,27,28,29)
InChIKeyVEJJMDRSAJRZEG-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.68
Rot. Bonds7

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

6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977633) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977633
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCc3ccn(C)n3)c2)cc(-c2ccc3occc3c2)n1
InChIInChI=1S/C26H25N5O2/c1-17(19-5-4-6-23(14-19)33-16-22-9-11-31(3)30-22)27-26-15-24(28-18(2)29-26)20-7-8-25-21(13-20)10-12-32-25/h4-15,17H,16H2,1-3H3,(H,27,28,29)
InChIKeyVEJJMDRSAJRZEG-UHFFFAOYSA-N
XLogP5.68
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine (CID 70977633) is 6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCc3ccn(C)n3)c2)cc(-c2ccc3occc3c2)n1.
What is the InChIKey of 6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is VEJJMDRSAJRZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-17(19-5-4-6-23(14-19)33-16-22-9-11-31(3)30-22)27-26-15-24(28-18(2)29-26)20-7-8-25-21(13-20)10-12-32-25/h4-15,17H,16H2,1-3H3,(H,27,28,29).
What are the key properties of 6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine?
6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 439.52 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).