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

C28H30N6O — CID 175167908

IUPAC6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCCc1oc2ccc(-c3cc(NC(C)c4cncc(-c5cnn(C)c5)c4)nc(C)n3)cc2c1CC
InChIInChI=1S/C28H30N6O/c1-6-23-24-11-19(8-9-27(24)35-26(23)7-2)25-12-28(33-18(4)32-25)31-17(3)20-10-21(14-29-13-20)22-15-30-34(5)16-22/h8-17H,6-7H2,1-5H3,(H,31,32,33)
InChIKeySZZIBCRJFIXUGT-UHFFFAOYSA-N
MW466.59 g/mol
LogP6.29
Rot. Bonds7

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

6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine (PubChem CID 175167908) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
PubChem CID175167908
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
SMILESCCc1oc2ccc(-c3cc(NC(C)c4cncc(-c5cnn(C)c5)c4)nc(C)n3)cc2c1CC
InChIInChI=1S/C28H30N6O/c1-6-23-24-11-19(8-9-27(24)35-26(23)7-2)25-12-28(33-18(4)32-25)31-17(3)20-10-21(14-29-13-20)22-15-30-34(5)16-22/h8-17H,6-7H2,1-5H3,(H,31,32,33)
InChIKeySZZIBCRJFIXUGT-UHFFFAOYSA-N
XLogP6.29
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine (CID 175167908) is 6-(2,3-diethyl-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-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine is CCc1oc2ccc(-c3cc(NC(C)c4cncc(-c5cnn(C)c5)c4)nc(C)n3)cc2c1CC.
What is the InChIKey of 6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
The InChIKey is SZZIBCRJFIXUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-6-23-24-11-19(8-9-27(24)35-26(23)7-2)25-12-28(33-18(4)32-25)31-17(3)20-10-21(14-29-13-20)22-15-30-34(5)16-22/h8-17H,6-7H2,1-5H3,(H,31,32,33).
What are the key properties of 6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine?
6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine has a molecular weight of 466.59 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-diethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 175167908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).