1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone

C21H30N6O — CID 22547435

IUPAC1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)c1
InChIInChI=1S/C21H30N6O/c1-13(28)14-7-6-8-15(9-14)25-18-17(22)19(24-12-23-18)26-16-10-20(2,3)27-21(4,5)11-16/h6-9,12,16,27H,10-11,22H2,1-5H3,(H2,23,24,25,26)
InChIKeyCZCSKDIJGJLSJV-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.73
Rot. Bonds5

About 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22547435) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22547435
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)c1
InChIInChI=1S/C21H30N6O/c1-13(28)14-7-6-8-15(9-14)25-18-17(22)19(24-12-23-18)26-16-10-20(2,3)27-21(4,5)11-16/h6-9,12,16,27H,10-11,22H2,1-5H3,(H2,23,24,25,26)
InChIKeyCZCSKDIJGJLSJV-UHFFFAOYSA-N
XLogP3.73
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 19145832
dimethyl 5-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547635
6-N-(4-bromophenyl)-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-4,5,6-triamine
CID 19145827
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
1-[3-[[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547417
1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547542
1-[6-(3-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22547552
1-[3-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547532
1-[3-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547533
1-[3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547538

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 22547435) is 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)c1.
What is the InChIKey of 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is CZCSKDIJGJLSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-13(28)14-7-6-8-15(9-14)25-18-17(22)19(24-12-23-18)26-16-10-20(2,3)27-21(4,5)11-16/h6-9,12,16,27H,10-11,22H2,1-5H3,(H2,23,24,25,26).
What are the key properties of 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22547435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).