2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine

C24H26F2N4 — CID 153084442

IUPAC2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine
SMILESC[C@@H]1C[C@H](C)CN(c2ccncc2CCc2ccnc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C24H26F2N4/c1-16-12-17(2)15-30(14-16)22-9-10-27-13-18(22)6-7-19-8-11-28-24(29-19)23-20(25)4-3-5-21(23)26/h3-5,8-11,13,16-17H,6-7,12,14-15H2,1-2H3/t16-,17+
InChIKeyVNXPOQAAZDHPSY-CALCHBBNSA-N
MW408.50 g/mol
LogP5.08
Rot. Bonds5

About 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine

2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine (PubChem CID 153084442) has the molecular formula C24H26F2N4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine
PubChem CID153084442
Molecular FormulaC24H26F2N4
Molecular Weight408.50 g/mol
Exact Mass408.21
IUPAC Name2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine
SMILESC[C@@H]1C[C@H](C)CN(c2ccncc2CCc2ccnc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C24H26F2N4/c1-16-12-17(2)15-30(14-16)22-9-10-27-13-18(22)6-7-19-8-11-28-24(29-19)23-20(25)4-3-5-21(23)26/h3-5,8-11,13,16-17H,6-7,12,14-15H2,1-2H3/t16-,17+
InChIKeyVNXPOQAAZDHPSY-CALCHBBNSA-N
XLogP5.08
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-1-[3-[2-[6-(2,6-difluoro-4-propylphenyl)-5-fluoro-2-pyridinyl]ethyl]-4-pyridinyl]-5-methylpiperidin-3-amine
CID 153220275
3-(chloromethyl)-4-(3,5-dimethylpiperidin-1-yl)pyridine
CID 81237796
5-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-prop-1-en-2-ylfuro[3,2-b]pyridine
CID 159065430
1-[4-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-N-methylmethanamine
CID 81249384
(3R)-1-[[4-[6-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]methyl]pyrrolidin-3-ol
CID 158913854
4-[4-[5-[2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]ethyl]-2-fluorophenyl]-3,5-difluorophenyl]oxan-4-ol
CID 158125725
[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)ethyl]-4-pyridinyl]-3,5-dimethylpiperidin-4-yl]oxy-tert-butyl-dimethylsilane
CID 147171809
[(3R,5S)-1-[3-[[2-(2,6-difluorophenyl)quinolin-8-yl]amino]-4-pyridinyl]-5-methylpiperidin-3-yl]methanol
CID 70908466
1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
CID 159989441
3-[4-[6-[2-[4-[(3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]-3-fluoro-2-pyridinyl]-3,5-difluorophenyl]oxolan-3-ol
CID 148565879
2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone
CID 158582236
2-[4-[3-amino-5-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-3-fluoro-2-pyridinyl]ethanone
CID 159639493

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine (CID 153084442) is 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine is C[C@@H]1C[C@H](C)CN(c2ccncc2CCc2ccnc(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine?
The InChIKey is VNXPOQAAZDHPSY-CALCHBBNSA-N. The full InChI is InChI=1S/C24H26F2N4/c1-16-12-17(2)15-30(14-16)22-9-10-27-13-18(22)6-7-19-8-11-28-24(29-19)23-20(25)4-3-5-21(23)26/h3-5,8-11,13,16-17H,6-7,12,14-15H2,1-2H3/t16-,17+.
What are the key properties of 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine?
2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine has a molecular weight of 408.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-pyridinyl]ethyl]pyrimidine is sourced from PubChem (CID 153084442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).