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

C26H25N5O — CID 127024757

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H25N5O/c1-16-15-32-25-9-8-21(11-23(16)25)24-12-26(30-18(3)29-24)28-17(2)19-6-5-7-20(10-19)22-13-27-31(4)14-22/h5-15,17H,1-4H3,(H,28,29,30)/t17-/m1/s1
InChIKeyOKEDJTRCSWQCAB-QGZVFWFLSA-N
MW423.52 g/mol
LogP6.08
Rot. Bonds5

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

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127024757) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
PubChem CID127024757
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H25N5O/c1-16-15-32-25-9-8-21(11-23(16)25)24-12-26(30-18(3)29-24)28-17(2)19-6-5-7-20(10-19)22-13-27-31(4)14-22/h5-15,17H,1-4H3,(H,28,29,30)/t17-/m1/s1
InChIKeyOKEDJTRCSWQCAB-QGZVFWFLSA-N
XLogP6.08
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine (CID 127024757) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is OKEDJTRCSWQCAB-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25N5O/c1-16-15-32-25-9-8-21(11-23(16)25)24-12-26(30-18(3)29-24)28-17(2)19-6-5-7-20(10-19)22-13-27-31(4)14-22/h5-15,17H,1-4H3,(H,28,29,30)/t17-/m1/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 423.52 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127024757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).