[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

C29H28N4OS — CID 45173789

IUPAC[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1
InChIInChI=1S/C29H28N4OS/c1-20-8-3-4-10-23(20)25-18-31-28(21-13-15-30-16-14-21)32-27(25)22-9-7-17-33(19-22)29(34)24-11-5-6-12-26(24)35-2/h3-6,8,10-16,18,22H,7,9,17,19H2,1-2H3
InChIKeyCQXFWROGQCHGPM-UHFFFAOYSA-N
MW480.64 g/mol
LogP6.26
Rot. Bonds5

About [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone

[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 45173789) has the molecular formula C29H28N4OS and a molecular weight of 480.64 g/mol. Its IUPAC name is [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID45173789
Molecular FormulaC29H28N4OS
Molecular Weight480.64 g/mol
Exact Mass480.20
IUPAC Name[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1
InChIInChI=1S/C29H28N4OS/c1-20-8-3-4-10-23(20)25-18-31-28(21-13-15-30-16-14-21)32-27(25)22-9-7-17-33(19-22)29(34)24-11-5-6-12-26(24)35-2/h3-6,8,10-16,18,22H,7,9,17,19H2,1-2H3
InChIKeyCQXFWROGQCHGPM-UHFFFAOYSA-N
XLogP6.26
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexen-1-yl-[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 45220263
(2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 29258174
[(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
CID 26343730
4-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 26344939
1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 51583946
5-methoxy-2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 45209028
pyridin-4-yl-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590860
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 45207664
(2-methylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137639
4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45210901
4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45184772
1-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 51583286

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone (CID 45173789) is [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CCCC(c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1.
What is the InChIKey of [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is CQXFWROGQCHGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4OS/c1-20-8-3-4-10-23(20)25-18-31-28(21-13-15-30-16-14-21)32-27(25)22-9-7-17-33(19-22)29(34)24-11-5-6-12-26(24)35-2/h3-6,8,10-16,18,22H,7,9,17,19H2,1-2H3.
What are the key properties of [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone?
[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 480.64 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 45173789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).