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

C26H23FN6O — CID 123917572

IUPACN-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(F)c(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H23FN6O/c1-14-13-34-24-7-5-18(9-20(14)24)23-10-25(33-16(3)32-23)31-15(2)17-4-6-22(27)21(8-17)19-11-29-26(28)30-12-19/h4-13,15H,1-3H3,(H2,28,29,30)(H,31,32,33)
InChIKeyZNDYHZINSABEAM-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.86
Rot. Bonds5

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

N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 123917572) has the molecular formula C26H23FN6O and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID123917572
Molecular FormulaC26H23FN6O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC NameN-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(NC(C)c2ccc(F)c(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H23FN6O/c1-14-13-34-24-7-5-18(9-20(14)24)23-10-25(33-16(3)32-23)31-15(2)17-4-6-22(27)21(8-17)19-11-29-26(28)30-12-19/h4-13,15H,1-3H3,(H2,28,29,30)(H,31,32,33)
InChIKeyZNDYHZINSABEAM-UHFFFAOYSA-N
XLogP5.86
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 123917572) is N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(NC(C)c2ccc(F)c(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is ZNDYHZINSABEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O/c1-14-13-34-24-7-5-18(9-20(14)24)23-10-25(33-16(3)32-23)31-15(2)17-4-6-22(27)21(8-17)19-11-29-26(28)30-12-19/h4-13,15H,1-3H3,(H2,28,29,30)(H,31,32,33).
What are the key properties of N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 454.51 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-aminopyrimidin-5-yl)-4-fluorophenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 123917572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).