[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

C25H22FN5OS2 — CID 45251672

IUPAC[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCSc1nc(C(=O)N2CCCC(c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cs1
InChIInChI=1S/C25H22FN5OS2/c1-33-25-29-21(15-34-25)24(32)31-11-5-7-17(14-31)22-19(18-8-2-3-9-20(18)26)13-28-23(30-22)16-6-4-10-27-12-16/h2-4,6,8-10,12-13,15,17H,5,7,11,14H2,1H3
InChIKeyCAJZPIYGMSYIAV-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.54
Rot. Bonds5

About [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone

[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (PubChem CID 45251672) has the molecular formula C25H22FN5OS2 and a molecular weight of 491.62 g/mol. Its IUPAC name is [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
PubChem CID45251672
Molecular FormulaC25H22FN5OS2
Molecular Weight491.62 g/mol
Exact Mass491.12
IUPAC Name[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
SMILESCSc1nc(C(=O)N2CCCC(c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cs1
InChIInChI=1S/C25H22FN5OS2/c1-33-25-29-21(15-34-25)24(32)31-11-5-7-17(14-31)22-19(18-8-2-3-9-20(18)26)13-28-23(30-22)16-6-4-10-27-12-16/h2-4,6,8-10,12-13,15,17H,5,7,11,14H2,1H3
InChIKeyCAJZPIYGMSYIAV-UHFFFAOYSA-N
XLogP5.54
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

US9670204, 114 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-N,N-dimethylacetamide
CID 90420647
US9670204, 115 2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-1-(pyrrolidin-1-yl)ethanone
CID 90421207
US20240000767, Example 111
CID 156735155
13-(4-Methyl-1,3-thiazol-2-yl)-15-pyrimidin-4-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290860
13-(4-Methyl-1,3-thiazol-2-yl)-15-pyrimidin-5-yl-4,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,13-pentaen-12-one
CID 44290874
5-Methyl-2-[(2-pyridinylmethyl)thio]-4-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]pyrimidine
CID 45166426
2-amino-N-[(3-methyl-2-pyridinyl)methyl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 46225677
N-(4-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl}-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 49670102
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-thiomorpholin-4-ylethyl)pyrimidin-2-amine
CID 155528745
US9670204, 51 1-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazin-1-yl)propan-1-one
CID 78425994
US9670204, 127 1-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-2-(methylamino)ethanone
CID 78426841
US9670204, 126 1-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-2-(pyrrolidin-1-yl)ethanone
CID 90420540

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone (CID 45251672) is [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is CSc1nc(C(=O)N2CCCC(c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cs1.
What is the InChIKey of [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
The InChIKey is CAJZPIYGMSYIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5OS2/c1-33-25-29-21(15-34-25)24(32)31-11-5-7-17(14-31)22-19(18-8-2-3-9-20(18)26)13-28-23(30-22)16-6-4-10-27-12-16/h2-4,6,8-10,12-13,15,17H,5,7,11,14H2,1H3.
What are the key properties of [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone?
[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone has a molecular weight of 491.62 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 45251672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).