1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C24H24FN7O2S — CID 91611755

IUPAC1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCC1CN(c2ccc(F)cc2-c2cnc(S(C)=O)nc2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C24H24FN7O2S/c1-16-13-30(8-9-32(16)22(33)14-31-15-29-20-4-3-7-26-23(20)31)21-6-5-18(25)10-19(21)17-11-27-24(28-12-17)35(2)34/h3-7,10-12,15-16H,8-9,13-14H2,1-2H3
InChIKeyVFIILMDHEURAQD-UHFFFAOYSA-N
MW493.57 g/mol
LogP2.50
Rot. Bonds5

About 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 91611755) has the molecular formula C24H24FN7O2S and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID91611755
Molecular FormulaC24H24FN7O2S
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC Name1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESCC1CN(c2ccc(F)cc2-c2cnc(S(C)=O)nc2)CCN1C(=O)Cn1cnc2cccnc21
InChIInChI=1S/C24H24FN7O2S/c1-16-13-30(8-9-32(16)22(33)14-31-15-29-20-4-3-7-26-23(20)31)21-6-5-18(25)10-19(21)17-11-27-24(28-12-17)35(2)34/h3-7,10-12,15-16H,8-9,13-14H2,1-2H3
InChIKeyVFIILMDHEURAQD-UHFFFAOYSA-N
XLogP2.50
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 68761984
1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 118396133
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]ethanone
CID 59564649
2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396317
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396307
1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 118396298
1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 129021565
2-imidazo[4,5-b]pyridin-3-yl-1-[4-[2-(6-methoxypyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396330
1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 129021509
1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 59564336
1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone
CID 118396097
1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 78147452

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 91611755) is 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is CC1CN(c2ccc(F)cc2-c2cnc(S(C)=O)nc2)CCN1C(=O)Cn1cnc2cccnc21.
What is the InChIKey of 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is VFIILMDHEURAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2S/c1-16-13-30(8-9-32(16)22(33)14-31-15-29-20-4-3-7-26-23(20)31)21-6-5-18(25)10-19(21)17-11-27-24(28-12-17)35(2)34/h3-7,10-12,15-16H,8-9,13-14H2,1-2H3.
What are the key properties of 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 493.57 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 91611755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).