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

C26H24N6O — CID 123957847

IUPACN-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cncc(-c3cncc(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H24N6O/c1-15-14-33-25-5-4-18(8-23(15)25)24-9-26(32-17(3)31-24)30-16(2)19-6-20(11-28-10-19)21-7-22(27)13-29-12-21/h4-14,16H,27H2,1-3H3,(H,30,31,32)
InChIKeyAWDIODDXIASRQN-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.72
Rot. Bonds5

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

N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 123957847) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID123957847
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC NameN-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cncc(-c3cncc(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H24N6O/c1-15-14-33-25-5-4-18(8-23(15)25)24-9-26(32-17(3)31-24)30-16(2)19-6-20(11-28-10-19)21-7-22(27)13-29-12-21/h4-14,16H,27H2,1-3H3,(H,30,31,32)
InChIKeyAWDIODDXIASRQN-UHFFFAOYSA-N
XLogP5.72
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 123957847) is N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(NC(C)c2cncc(-c3cncc(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is AWDIODDXIASRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c1-15-14-33-25-5-4-18(8-23(15)25)24-9-26(32-17(3)31-24)30-16(2)19-6-20(11-28-10-19)21-7-22(27)13-29-12-21/h4-14,16H,27H2,1-3H3,(H,30,31,32).
What are the key properties of N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 436.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(5-amino-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123957847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).