4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C20H22FN5O — CID 118483203

IUPAC4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(=O)n(CC3CC3)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C20H22FN5O/c21-17-9-14(3-4-15(17)11-22)18-10-19(27)26(12-13-1-2-13)20(24-18)25-7-5-16(23)6-8-25/h3-4,9-10,13,16H,1-2,5-8,12,23H2
InChIKeyBBFYQEYVOCWPKZ-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.26
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483203) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483203
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(=O)n(CC3CC3)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C20H22FN5O/c21-17-9-14(3-4-15(17)11-22)18-10-19(27)26(12-13-1-2-13)20(24-18)25-7-5-16(23)6-8-25/h3-4,9-10,13,16H,1-2,5-8,12,23H2
InChIKeyBBFYQEYVOCWPKZ-UHFFFAOYSA-N
XLogP2.26
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-Hydroxy-6-(4-isopropylphenyl)-2-piperidin-1-ylpyrimidine-5-carbonitrile
CID 135412483
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
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)-5-fluoro-6-oxopyrimidin-1(6H)-yl)methyl)-5-fluorobenzonitrile
CID 11256457
2-[2-(3-(r)-Aminopiperidin-1-yl)-4,5-dimethyl-6-oxo-6h-pyrimidin-1-ylmethyl]benzonitrile
CID 11348315
US10023543, Example 1
CID 92044509
US9573930, Example 102
CID 118483104
US9573930, Example 101
CID 118483124
US10023543, Example 17
CID 118483141
US9573930, Example 103
CID 118483142

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483203) is 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(=O)n(CC3CC3)c(N3CCC(N)CC3)n2)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is BBFYQEYVOCWPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c21-17-9-14(3-4-15(17)11-22)18-10-19(27)26(12-13-1-2-13)20(24-18)25-7-5-16(23)6-8-25/h3-4,9-10,13,16H,1-2,5-8,12,23H2.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 367.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-1-(cyclopropylmethyl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).