[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone

C25H26F2N4O — CID 46954742

IUPAC[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C25H26F2N4O/c1-25(2,3)24-29-15-19(16-6-10-28-11-7-16)22(30-24)17-8-12-31(13-9-17)23(32)18-4-5-20(26)21(27)14-18/h4-7,10-11,14-15,17H,8-9,12-13H2,1-3H3
InChIKeyRWLFORHTUBSMLZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.13
Rot. Bonds3

About [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone

[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 46954742) has the molecular formula C25H26F2N4O and a molecular weight of 436.51 g/mol. Its IUPAC name is [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID46954742
Molecular FormulaC25H26F2N4O
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C25H26F2N4O/c1-25(2,3)24-29-15-19(16-6-10-28-11-7-16)22(30-24)17-8-12-31(13-9-17)23(32)18-4-5-20(26)21(27)14-18/h4-7,10-11,14-15,17H,8-9,12-13H2,1-3H3
InChIKeyRWLFORHTUBSMLZ-UHFFFAOYSA-N
XLogP5.13
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46965174
[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 46965180
1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 46965171
1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16669558
1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46954737
1-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 46965194
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 26403527
[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(1,2-thiazol-4-yl)methanone
CID 16669854
cyclopropyl-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965192
[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 16669455
[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46954753
pyridin-3-yl-[4-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965218

Frequently Asked Questions

What is the IUPAC name of [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone (CID 46954742) is [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone is CC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is RWLFORHTUBSMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O/c1-25(2,3)24-29-15-19(16-6-10-28-11-7-16)22(30-24)17-8-12-31(13-9-17)23(32)18-4-5-20(26)21(27)14-18/h4-7,10-11,14-15,17H,8-9,12-13H2,1-3H3.
What are the key properties of [4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone?
[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 436.51 g/mol, XLogP of 5.13, 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]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 46954742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).