3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one

C26H35N7O2 — CID 175538363

IUPAC3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
SMILESCN(c1ccc(-c2ncc(-c3cn[nH]c3)cn2)c(O)c1)C1CCN(C(=O)CCN)C(C)(C)C1(C)C
InChIInChI=1S/C26H35N7O2/c1-25(2)22(9-11-33(26(25,3)4)23(35)8-10-27)32(5)19-6-7-20(21(34)12-19)24-28-13-17(14-29-24)18-15-30-31-16-18/h6-7,12-16,22,34H,8-11,27H2,1-5H3,(H,30,31)
InChIKeyOBQSTDUTUSQLFL-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.43
Rot. Bonds6

About 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one

3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one (PubChem CID 175538363) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
PubChem CID175538363
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
SMILESCN(c1ccc(-c2ncc(-c3cn[nH]c3)cn2)c(O)c1)C1CCN(C(=O)CCN)C(C)(C)C1(C)C
InChIInChI=1S/C26H35N7O2/c1-25(2)22(9-11-33(26(25,3)4)23(35)8-10-27)32(5)19-6-7-20(21(34)12-19)24-28-13-17(14-29-24)18-15-30-31-16-18/h6-7,12-16,22,34H,8-11,27H2,1-5H3,(H,30,31)
InChIKeyOBQSTDUTUSQLFL-UHFFFAOYSA-N
XLogP3.43
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-1-[4-[3-fluoropropyl-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]amino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one
CID 175538376
5-[2-[2-hydroxy-4-[methyl(piperidin-4-yl)amino]phenyl]pyrimidin-5-yl]-1H-pyrimidin-2-one
CID 162705890
3-amino-1-[4-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one
CID 137465019
2-[2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]imidazo[2,1-b][1,3]thiazol-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162433231
2-[2-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 150471037
3-amino-1-[(3S,5S)-3-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]oxy-7-methyl-8-azabicyclo[3.2.1]oct-1(7)-en-8-yl]propan-1-one
CID 155091811
2-[6-[methyl-[(1S,3R,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167305828
2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 166581106
2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 172818539
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934
2-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154598908
(1S,5R)-3-[[6-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154983381

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one (CID 175538363) is 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one is CN(c1ccc(-c2ncc(-c3cn[nH]c3)cn2)c(O)c1)C1CCN(C(=O)CCN)C(C)(C)C1(C)C.
What is the InChIKey of 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one?
The InChIKey is OBQSTDUTUSQLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-25(2)22(9-11-33(26(25,3)4)23(35)8-10-27)32(5)19-6-7-20(21(34)12-19)24-28-13-17(14-29-24)18-15-30-31-16-18/h6-7,12-16,22,34H,8-11,27H2,1-5H3,(H,30,31).
What are the key properties of 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one?
3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one has a molecular weight of 477.61 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[3-hydroxy-N-methyl-4-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]anilino]-2,2,3,3-tetramethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 175538363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).