2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile

C26H28FN5O2 — CID 118490333

IUPAC2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CCO)cc3)c(=O)n2C)CC1
InChIInChI=1S/C26H28FN5O2/c1-29-21-9-12-32(13-10-21)26-30-24(19-7-8-20(16-28)22(27)15-19)23(25(34)31(26)2)18-5-3-17(4-6-18)11-14-33/h3-8,15,21,29,33H,9-14H2,1-2H3
InChIKeyGHAWXBQBBBIODL-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.85
Rot. Bonds6

About 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118490333) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118490333
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CCO)cc3)c(=O)n2C)CC1
InChIInChI=1S/C26H28FN5O2/c1-29-21-9-12-32(13-10-21)26-30-24(19-7-8-20(16-28)22(27)15-19)23(25(34)31(26)2)18-5-3-17(4-6-18)11-14-33/h3-8,15,21,29,33H,9-14H2,1-2H3
InChIKeyGHAWXBQBBBIODL-UHFFFAOYSA-N
XLogP2.85
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile (CID 118490333) is 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile is CNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CCO)cc3)c(=O)n2C)CC1.
What is the InChIKey of 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is GHAWXBQBBBIODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-29-21-9-12-32(13-10-21)26-30-24(19-7-8-20(16-28)22(27)15-19)23(25(34)31(26)2)18-5-3-17(4-6-18)11-14-33/h3-8,15,21,29,33H,9-14H2,1-2H3.
What are the key properties of 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 461.54 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(2-hydroxyethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118490333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).