4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C25H27FN6O — CID 118483169

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)c1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C25H27FN6O/c1-30(2)20-8-6-16(7-9-20)22-23(17-4-5-18(15-27)21(26)14-17)29-25(31(3)24(22)33)32-12-10-19(28)11-13-32/h4-9,14,19H,10-13,28H2,1-3H3
InChIKeyFGOFREOEWNNCDB-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.12
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483169) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483169
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)c1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C25H27FN6O/c1-30(2)20-8-6-16(7-9-20)22-23(17-4-5-18(15-27)21(26)14-17)29-25(31(3)24(22)33)32-12-10-19(28)11-13-32/h4-9,14,19H,10-13,28H2,1-3H3
InChIKeyFGOFREOEWNNCDB-UHFFFAOYSA-N
XLogP3.12
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483169) is 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CN(C)c1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is FGOFREOEWNNCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-30(2)20-8-6-16(7-9-20)22-23(17-4-5-18(15-27)21(26)14-17)29-25(31(3)24(22)33)32-12-10-19(28)11-13-32/h4-9,14,19H,10-13,28H2,1-3H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 446.53 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).