[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone

C24H21FN4O4S2 — CID 57413812

IUPAC[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(C(=O)c5cccnc5)CC4)ncnc23)c(F)c1
InChIInChI=1S/C24H21FN4O4S2/c1-35(31,32)17-4-5-18(20(25)11-17)19-13-34-22-21(19)27-14-28-23(22)33-16-6-9-29(10-7-16)24(30)15-3-2-8-26-12-15/h2-5,8,11-14,16H,6-7,9-10H2,1H3
InChIKeyLIAHHUZOJIGUHF-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.98
Rot. Bonds5

About [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone

[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 57413812) has the molecular formula C24H21FN4O4S2 and a molecular weight of 512.59 g/mol. Its IUPAC name is [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID57413812
Molecular FormulaC24H21FN4O4S2
Molecular Weight512.59 g/mol
Exact Mass512.10
IUPAC Name[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(C(=O)c5cccnc5)CC4)ncnc23)c(F)c1
InChIInChI=1S/C24H21FN4O4S2/c1-35(31,32)17-4-5-18(20(25)11-17)19-13-34-22-21(19)27-14-28-23(22)33-16-6-9-29(10-7-16)24(30)15-3-2-8-26-12-15/h2-5,8,11-14,16H,6-7,9-10H2,1H3
InChIKeyLIAHHUZOJIGUHF-UHFFFAOYSA-N
XLogP3.98
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 57413809
cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
CID 71472572
tert-butyl 9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 56591455
7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
CID 56591477
tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 71471712
[4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]-methylamino]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 71471782
5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 57414095
N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide
CID 154009490
[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone
CID 69059621
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
[4-(3-methylphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 95811353
3,4-difluoro-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 90521160

Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone (CID 57413812) is [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone is CS(=O)(=O)c1ccc(-c2csc3c(OC4CCN(C(=O)c5cccnc5)CC4)ncnc23)c(F)c1.
What is the InChIKey of [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is LIAHHUZOJIGUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S2/c1-35(31,32)17-4-5-18(20(25)11-17)19-13-34-22-21(19)27-14-28-23(22)33-16-6-9-29(10-7-16)24(30)15-3-2-8-26-12-15/h2-5,8,11-14,16H,6-7,9-10H2,1H3.
What are the key properties of [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone?
[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 512.59 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 57413812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).