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

C21H30N6O — CID 19145832

IUPAC1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)cc1
InChIInChI=1S/C21H30N6O/c1-13(28)14-6-8-15(9-7-14)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)
InChIKeyQOPNGZCXRINKHN-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.73
Rot. Bonds5

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

1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 19145832) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID19145832
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)cc1
InChIInChI=1S/C21H30N6O/c1-13(28)14-6-8-15(9-7-14)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)
InChIKeyQOPNGZCXRINKHN-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-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 19145832) is 1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(NC3CC(C)(C)NC(C)(C)C3)c2N)cc1.
What is the InChIKey of 1-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is QOPNGZCXRINKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-13(28)14-6-8-15(9-7-14)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-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[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-[4-[[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 19145832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).