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

C23H23FN6O — CID 118483165

IUPAC4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N)cc2)c1=O
InChIInChI=1S/C23H23FN6O/c1-29-22(31)20(14-4-6-17(26)7-5-14)21(15-2-3-16(13-25)19(24)12-15)28-23(29)30-10-8-18(27)9-11-30/h2-7,12,18H,8-11,26-27H2,1H3
InChIKeyLQRPIBSYHGKSLR-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.63
Rot. Bonds3

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

4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483165) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483165
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N)cc2)c1=O
InChIInChI=1S/C23H23FN6O/c1-29-22(31)20(14-4-6-17(26)7-5-14)21(15-2-3-16(13-25)19(24)12-15)28-23(29)30-10-8-18(27)9-11-30/h2-7,12,18H,8-11,26-27H2,1H3
InChIKeyLQRPIBSYHGKSLR-UHFFFAOYSA-N
XLogP2.63
TPSA113.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-({2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 9799867
2-({2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 16658022
US10023543, Example 1
CID 92044509
US9573930, Example 102
CID 118483104
US10023543, Example 41
CID 118483111
US9573930, Example 101
CID 118483124
US9573930, Example 91
CID 118483136
US9573930, Example 103
CID 118483142
US10023543, Example 59
CID 118483169
US10023543, Example 121
CID 118483170
US9573930, Example 104
CID 118483184
US10023543, Example 13
CID 118483190

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483165) is 4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N)cc2)c1=O.
What is the InChIKey of 4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is LQRPIBSYHGKSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-29-22(31)20(14-4-6-17(26)7-5-14)21(15-2-3-16(13-25)19(24)12-15)28-23(29)30-10-8-18(27)9-11-30/h2-7,12,18H,8-11,26-27H2,1H3.
What are the key properties of 4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 418.48 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminophenyl)-2-(4-aminopiperidin-1-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).