2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide

C24H22F2N6O2 — CID 165141403

IUPAC2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2c(C(N)=O)nc(N3CCC(N)CC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H22F2N6O2/c1-34-19-5-4-13(10-18(19)26)20-21(14-2-3-15(12-27)17(25)11-14)30-24(31-22(20)23(29)33)32-8-6-16(28)7-9-32/h2-5,10-11,16H,6-9,28H2,1H3,(H2,29,33)
InChIKeyAJAJSSVYFWJQBD-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.00
Rot. Bonds5

About 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide

2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 165141403) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID165141403
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2c(C(N)=O)nc(N3CCC(N)CC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C24H22F2N6O2/c1-34-19-5-4-13(10-18(19)26)20-21(14-2-3-15(12-27)17(25)11-14)30-24(31-22(20)23(29)33)32-8-6-16(28)7-9-32/h2-5,10-11,16H,6-9,28H2,1H3,(H2,29,33)
InChIKeyAJAJSSVYFWJQBD-UHFFFAOYSA-N
XLogP3.00
TPSA131.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide (CID 165141403) is 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide is COc1ccc(-c2c(C(N)=O)nc(N3CCC(N)CC3)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is AJAJSSVYFWJQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-34-19-5-4-13(10-18(19)26)20-21(14-2-3-15(12-27)17(25)11-14)30-24(31-22(20)23(29)33)32-8-6-16(28)7-9-32/h2-5,10-11,16H,6-9,28H2,1H3,(H2,29,33).
What are the key properties of 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide?
2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 165141403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).