8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H33FN4O8 — CID 171671388

IUPAC8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)c1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H25FN4O.C6H8O7/c1-24(2)19-22-11-14(12-23-19)13-25-15-7-8-16(25)10-20(26,9-15)17-5-3-4-6-18(17)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11-12,15-16,26H,7-10,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGTCDDQMMEKLDDG-UHFFFAOYSA-N
MW548.57 g/mol
LogP1.45
Rot. Bonds9

About 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671388) has the molecular formula C26H33FN4O8 and a molecular weight of 548.57 g/mol. Its IUPAC name is 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671388
Molecular FormulaC26H33FN4O8
Molecular Weight548.57 g/mol
Exact Mass548.23
IUPAC Name8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)c1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H25FN4O.C6H8O7/c1-24(2)19-22-11-14(12-23-19)13-25-15-7-8-16(25)10-20(26,9-15)17-5-3-4-6-18(17)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11-12,15-16,26H,7-10,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGTCDDQMMEKLDDG-UHFFFAOYSA-N
XLogP1.45
TPSA184.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700623
3-(2-fluorophenyl)-8-[(4-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671518
8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671393
5-[[[1-(2-fluorophenyl)cyclopentyl]amino]methyl]-N,N-dimethylpyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700613
3-(2-fluorophenyl)-8-[(3-methoxy-2-prop-2-enoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671575
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966019
2-[4-[[3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-methoxyphenoxy]acetamide
CID 46966024
2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 1446836
3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
CID 3836304
8-benzyl-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171957624
8-benzyl-3-(5-fluoro-2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171960371
(1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137306

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671388) is 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)c1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is GTCDDQMMEKLDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.C6H8O7/c1-24(2)19-22-11-14(12-23-19)13-25-15-7-8-16(25)10-20(26,9-15)17-5-3-4-6-18(17)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,11-12,15-16,26H,7-10,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 548.57 g/mol, XLogP of 1.45, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).