2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

C17H17BrFN5O — CID 11373129

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O
InChIInChI=1S/C17H17BrFN5O/c18-15-8-22-17(23-5-1-2-14(21)10-23)24(16(15)25)9-12-6-13(19)4-3-11(12)7-20/h3-4,6,8,14H,1-2,5,9-10,21H2/t14-/m1/s1
InChIKeyJGXFXMGPAVKVHK-CQSZACIVSA-N
MW406.26 g/mol
LogP1.99
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 11373129) has the molecular formula C17H17BrFN5O and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID11373129
Molecular FormulaC17H17BrFN5O
Molecular Weight406.26 g/mol
Exact Mass405.06
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O
InChIInChI=1S/C17H17BrFN5O/c18-15-8-22-17(23-5-1-2-14(21)10-23)24(16(15)25)9-12-6-13(19)4-3-11(12)7-20/h3-4,6,8,14H,1-2,5,9-10,21H2/t14-/m1/s1
InChIKeyJGXFXMGPAVKVHK-CQSZACIVSA-N
XLogP1.99
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile with MolForge

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Related Compounds

Trelagliptin
CID 15983988
2-({2-[(3r)-3-Aminopiperidin-1-Yl]-5-Bromo-6-Oxopyrimidin-1(6h)-Yl}methyl)benzonitrile
CID 11246214
Fotagliptin
CID 53258570
2-[2-(3-(r)-Aminopiperidin-1-yl)-5-fluoro-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11151568
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-4-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11188314
(R)-2-((2-(3-aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1 (6H)-yl)methyl)-4-fluorobenzonitrile
CID 11233253
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-5-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11246131
2-((2-(3-(R)-Aminopiperidin-1-yl)-5-fluoro-6-oxopyrimidin-1(6H)-yl)methyl)-5-fluorobenzonitrile
CID 11256457
2-[2-(3-(R)-Amino-piperidin-1-yl)-5-prop-1-ynyl-6-oxo-6H-pyrimidin-1-ylmethyl]-benzonitrile
CID 11256520
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11269281
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11281817
2-[2-(3-(R)-Aminopiperidin-1-yl)-5-(2-fluorophenyl)-6-oxo-6Hpyrimidin-1-ylmethyl]benzonitrile
CID 11304224

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile (CID 11373129) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Br)c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is JGXFXMGPAVKVHK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17BrFN5O/c18-15-8-22-17(23-5-1-2-14(21)10-23)24(16(15)25)9-12-6-13(19)4-3-11(12)7-20/h3-4,6,8,14H,1-2,5,9-10,21H2/t14-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 406.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 11373129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).