2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile

C23H22FN5O — CID 11304224

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2F)c1=O
InChIInChI=1S/C23H22FN5O/c24-21-10-4-3-9-19(21)20-13-27-23(28-11-5-8-18(26)15-28)29(22(20)30)14-17-7-2-1-6-16(17)12-25/h1-4,6-7,9-10,13,18H,5,8,11,14-15,26H2/t18-/m1/s1
InChIKeyAFMRZNFQSKJEFO-GOSISDBHSA-N
MW403.46 g/mol
LogP2.90
Rot. Bonds4

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11304224) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11304224
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2F)c1=O
InChIInChI=1S/C23H22FN5O/c24-21-10-4-3-9-19(21)20-13-27-23(28-11-5-8-18(26)15-28)29(22(20)30)14-17-7-2-1-6-16(17)12-25/h1-4,6-7,9-10,13,18H,5,8,11,14-15,26H2/t18-/m1/s1
InChIKeyAFMRZNFQSKJEFO-GOSISDBHSA-N
XLogP2.90
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 11304224) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(-c2ccccc2F)c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is AFMRZNFQSKJEFO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22FN5O/c24-21-10-4-3-9-19(21)20-13-27-23(28-11-5-8-18(26)15-28)29(22(20)30)14-17-7-2-1-6-16(17)12-25/h1-4,6-7,9-10,13,18H,5,8,11,14-15,26H2/t18-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 403.46 g/mol, XLogP of 2.90, 4 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-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11304224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).