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

C26H28FN5O3 — CID 118483103

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOCCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C26H28FN5O3/c1-31-25(33)23(17-5-7-21(8-6-17)35-14-13-34-2)24(18-3-4-19(16-28)22(27)15-18)30-26(31)32-11-9-20(29)10-12-32/h3-8,15,20H,9-14,29H2,1-2H3
InChIKeyABJIIUCKVWXWPH-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.08
Rot. Bonds7

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

4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483103) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483103
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOCCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C26H28FN5O3/c1-31-25(33)23(17-5-7-21(8-6-17)35-14-13-34-2)24(18-3-4-19(16-28)22(27)15-18)30-26(31)32-11-9-20(29)10-12-32/h3-8,15,20H,9-14,29H2,1-2H3
InChIKeyABJIIUCKVWXWPH-UHFFFAOYSA-N
XLogP3.08
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483103) is 4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COCCOc1ccc(-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-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is ABJIIUCKVWXWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-31-25(33)23(17-5-7-21(8-6-17)35-14-13-34-2)24(18-3-4-19(16-28)22(27)15-18)30-26(31)32-11-9-20(29)10-12-32/h3-8,15,20H,9-14,29H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 477.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-[4-(2-methoxyethoxy)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).