[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone

C25H27FN4O — CID 46965174

IUPAC[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESCC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H27FN4O/c1-25(2,3)24-28-16-21(17-8-12-27-13-9-17)22(29-24)18-10-14-30(15-11-18)23(31)19-4-6-20(26)7-5-19/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3
InChIKeyYVNIQMNZYNLVKW-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.99
Rot. Bonds3

About [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone

[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 46965174) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
PubChem CID46965174
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
SMILESCC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H27FN4O/c1-25(2,3)24-28-16-21(17-8-12-27-13-9-17)22(29-24)18-10-14-30(15-11-18)23(31)19-4-6-20(26)7-5-19/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3
InChIKeyYVNIQMNZYNLVKW-UHFFFAOYSA-N
XLogP4.99
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone (CID 46965174) is [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone is CC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is YVNIQMNZYNLVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-25(2,3)24-28-16-21(17-8-12-27-13-9-17)22(29-24)18-10-14-30(15-11-18)23(31)19-4-6-20(26)7-5-19/h4-9,12-13,16,18H,10-11,14-15H2,1-3H3.
What are the key properties of [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone?
[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 418.52 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46965174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).