1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone

C23H20Cl2F3N5O2 — CID 59618534

IUPAC1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Nc2cc(C(F)(F)F)nc(N3CCC(O)CC3)n2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H20Cl2F3N5O2/c24-15-2-1-3-16(25)21(15)17(35)10-13-4-7-29-19(11-13)31-20-12-18(23(26,27)28)30-22(32-20)33-8-5-14(34)6-9-33/h1-4,7,11-12,14,34H,5-6,8-10H2,(H,29,30,31,32)
InChIKeyPKDHIJJHAHAIPE-UHFFFAOYSA-N
MW526.35 g/mol
LogP5.33
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone

1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone (PubChem CID 59618534) has the molecular formula C23H20Cl2F3N5O2 and a molecular weight of 526.35 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
PubChem CID59618534
Molecular FormulaC23H20Cl2F3N5O2
Molecular Weight526.35 g/mol
Exact Mass525.09
IUPAC Name1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Nc2cc(C(F)(F)F)nc(N3CCC(O)CC3)n2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H20Cl2F3N5O2/c24-15-2-1-3-16(25)21(15)17(35)10-13-4-7-29-19(11-13)31-20-12-18(23(26,27)28)30-22(32-20)33-8-5-14(34)6-9-33/h1-4,7,11-12,14,34H,5-6,8-10H2,(H,29,30,31,32)
InChIKeyPKDHIJJHAHAIPE-UHFFFAOYSA-N
XLogP5.33
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.35
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[6-cyclopropyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-4-pyridinyl]-1-(2,6-dichlorophenyl)ethanone
CID 59618365
1-(2,6-dichlorophenyl)-2-[2-[[2-(2,6-dimethylmorpholin-4-yl)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618508
2,6-dichloro-N-[2-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 118720009
1-(2,6-dichlorophenyl)-2-[2-[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618481
1-(2,6-dichlorophenyl)-2-[2-[[2-(2-hydroxypropylamino)-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618533
1-(2,6-dichlorophenyl)-2-[2-[[2-[(dimethylamino)methyl]pyrimidin-4-yl]amino]-4-pyridinyl]ethanone
CID 59618013
2,6-dichloro-N-[2-[[2-[(3R)-3-hydroxypiperidin-1-yl]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68673464
1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone
CID 59618465
2,6-dichloro-N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 68672351
2,6-dichloro-N-[2-[(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]benzamide
CID 68673205
2-(4,4-difluoropiperidin-1-yl)-N-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 141398251
N-[2-[[2-(azetidin-1-yl)-6-ethylpyrimidin-4-yl]amino]-4-pyridinyl]-2,6-dichlorobenzamide
CID 68672700

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone (CID 59618534) is 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone is O=C(Cc1ccnc(Nc2cc(C(F)(F)F)nc(N3CCC(O)CC3)n2)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
The InChIKey is PKDHIJJHAHAIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N5O2/c24-15-2-1-3-16(25)21(15)17(35)10-13-4-7-29-19(11-13)31-20-12-18(23(26,27)28)30-22(32-20)33-8-5-14(34)6-9-33/h1-4,7,11-12,14,34H,5-6,8-10H2,(H,29,30,31,32).
What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone?
1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone has a molecular weight of 526.35 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[2-[[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59618534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).