N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine

C26H23FN6O — CID 70979563

IUPACN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1
InChIInChI=1S/C26H23FN6O/c1-14-13-34-25-21(14)8-19(9-22(25)27)23-10-24(33-16(3)32-23)31-15(2)17-5-4-6-18(7-17)20-11-29-26(28)30-12-20/h4-13,15H,1-3H3,(H2,28,29,30)(H,31,32,33)/t15-/m0/s1
InChIKeyQQGSNMRNQKXLKL-HNNXBMFYSA-N
MW454.51 g/mol
LogP5.86
Rot. Bonds5

About N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine

N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine (PubChem CID 70979563) has the molecular formula C26H23FN6O and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
PubChem CID70979563
Molecular FormulaC26H23FN6O
Molecular Weight454.51 g/mol
Exact Mass454.19
IUPAC NameN-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1
InChIInChI=1S/C26H23FN6O/c1-14-13-34-25-21(14)8-19(9-22(25)27)23-10-24(33-16(3)32-23)31-15(2)17-5-4-6-18(7-17)20-11-29-26(28)30-12-20/h4-13,15H,1-3H3,(H2,28,29,30)(H,31,32,33)/t15-/m0/s1
InChIKeyQQGSNMRNQKXLKL-HNNXBMFYSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine (CID 70979563) is N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N)nc3)c2)cc(-c2cc(F)c3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
The InChIKey is QQGSNMRNQKXLKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23FN6O/c1-14-13-34-25-21(14)8-19(9-22(25)27)23-10-24(33-16(3)32-23)31-15(2)17-5-4-6-18(7-17)20-11-29-26(28)30-12-20/h4-13,15H,1-3H3,(H2,28,29,30)(H,31,32,33)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine?
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-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-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70979563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).