2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide

C25H25FN6O3 — CID 118483210

IUPAC2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(CC(N)=O)c2=O)cc1
InChIInChI=1S/C25H25FN6O3/c1-35-19-6-4-15(5-7-19)22-23(16-2-3-17(13-27)20(26)12-16)30-25(31-10-8-18(28)9-11-31)32(24(22)34)14-21(29)33/h2-7,12,18H,8-11,14,28H2,1H3,(H2,29,33)
InChIKeyYFOIPVSRYHJWLC-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.01
Rot. Bonds6

About 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide

2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide (PubChem CID 118483210) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide
PubChem CID118483210
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(CC(N)=O)c2=O)cc1
InChIInChI=1S/C25H25FN6O3/c1-35-19-6-4-15(5-7-19)22-23(16-2-3-17(13-27)20(26)12-16)30-25(31-10-8-18(28)9-11-31)32(24(22)34)14-21(29)33/h2-7,12,18H,8-11,14,28H2,1H3,(H2,29,33)
InChIKeyYFOIPVSRYHJWLC-UHFFFAOYSA-N
XLogP2.01
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide?
The IUPAC name of 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide (CID 118483210) is 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(CC(N)=O)c2=O)cc1.
What is the InChIKey of 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide?
The InChIKey is YFOIPVSRYHJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-35-19-6-4-15(5-7-19)22-23(16-2-3-17(13-27)20(26)12-16)30-25(31-10-8-18(28)9-11-31)32(24(22)34)14-21(29)33/h2-7,12,18H,8-11,14,28H2,1H3,(H2,29,33).
What are the key properties of 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide?
2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide has a molecular weight of 476.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 118483210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).