1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone

C22H16F2N6O — CID 158170019

IUPAC1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone
SMILESNc1cc(-c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)ncn1
InChIInChI=1S/C22H16F2N6O/c23-14-2-1-3-15(24)21(14)17-5-4-16(25)22(30-17)19(31)8-12-10-27-7-6-13(12)18-9-20(26)29-11-28-18/h1-7,9-11H,8,25H2,(H2,26,28,29)
InChIKeyFXIKNQCMUMOTBS-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.47
Rot. Bonds5

About 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone

1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone (PubChem CID 158170019) has the molecular formula C22H16F2N6O and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone
PubChem CID158170019
Molecular FormulaC22H16F2N6O
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone
SMILESNc1cc(-c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)ncn1
InChIInChI=1S/C22H16F2N6O/c23-14-2-1-3-15(24)21(14)17-5-4-16(25)22(30-17)19(31)8-12-10-27-7-6-13(12)18-9-20(26)29-11-28-18/h1-7,9-11H,8,25H2,(H2,26,28,29)
InChIKeyFXIKNQCMUMOTBS-UHFFFAOYSA-N
XLogP3.47
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone with MolForge

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Related Compounds

2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone
CID 152990805
3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propylbenzamide
CID 148507329
1-[3-amino-6-(2-fluorophenyl)-2-pyridinyl]-2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]ethanone
CID 161041035
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 147319320
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 160852286
2-[4-[3-amino-5-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-3-fluoro-2-pyridinyl]ethanone
CID 159639493
3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-3-fluoro-2-pyridinyl]-4-fluoro-N,N-dimethylbenzamide
CID 162012880
N-[4-[3-[2-(3-amino-6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-6-methylpyrimidin-2-yl]-methylboronamidic acid
CID 159878133
6-(2-chloro-6-fluorophenyl)pyrimidin-4-amine
CID 122238917
1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 161289882
1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 157344941
2-(4-amino-3-pyridinyl)-1-(5-chloro-2-fluorophenyl)ethanone
CID 114885260

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone (CID 158170019) is 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone is Nc1cc(-c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ccc2N)ncn1.
What is the InChIKey of 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone?
The InChIKey is FXIKNQCMUMOTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O/c23-14-2-1-3-15(24)21(14)17-5-4-16(25)22(30-17)19(31)8-12-10-27-7-6-13(12)18-9-20(26)29-11-28-18/h1-7,9-11H,8,25H2,(H2,26,28,29).
What are the key properties of 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone?
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone has a molecular weight of 418.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-(6-aminopyrimidin-4-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 158170019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).