(3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone

C24H25FN4O2S — CID 45166324

IUPAC(3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3nc(SCc4ccccn4)ncc3C)C2)cc1F
InChIInChI=1S/C24H25FN4O2S/c1-16-13-27-24(32-15-19-7-3-4-10-26-19)28-22(16)18-6-5-11-29(14-18)23(30)17-8-9-21(31-2)20(25)12-17/h3-4,7-10,12-13,18H,5-6,11,14-15H2,1-2H3
InChIKeyCTIJZLNUKNZUGP-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.64
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone

(3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 45166324) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID45166324
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name(3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCC(c3nc(SCc4ccccn4)ncc3C)C2)cc1F
InChIInChI=1S/C24H25FN4O2S/c1-16-13-27-24(32-15-19-7-3-4-10-26-19)28-22(16)18-6-5-11-29(14-18)23(30)17-8-9-21(31-2)20(25)12-17/h3-4,7-10,12-13,18H,5-6,11,14-15H2,1-2H3
InChIKeyCTIJZLNUKNZUGP-UHFFFAOYSA-N
XLogP4.64
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N3-(4-Methoxybenzoyl)-N2-[1-(4-pyridyl)-piperidin-4-ylmethyl]-2,3-pyridinediamine
CID 9825165
N-[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]-2-pyridinyl]-4-methoxybenzamide
CID 11826457
(4-Methoxy-3-(pyridin-2-ylethynyl)phenyl)(4-(5-methylpyridin-2-yl)piperazin-1-yl)methanone
CID 44516014
(4-Methoxy-3-(pyridin-2-ylethynyl)phenyl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
CID 50942116
[4-[7-(4-Methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466511
[4-[7-[3-(Dimethylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473517
4-Methoxyphenyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 2167052
2-[4-(4-Methoxyphenyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 2810017
(4-Methoxyphenyl)-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3233116
[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 10071471
N-[(4-Ethylphenyl)methyl]-4-[({3-[(4-methoxyphenyl)methyl]-3H-imidazo[4,5-C]pyridin-2-YL}sulfanyl)methyl]benzamide
CID 16011550
N-(1-(4-aminopyridin-2-yl)piperidin-4-yl)-4-methoxy-N-(4-methylpyridin-2-yl)benzamide
CID 25256781

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone (CID 45166324) is (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCCC(c3nc(SCc4ccccn4)ncc3C)C2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is CTIJZLNUKNZUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-16-13-27-24(32-15-19-7-3-4-10-26-19)28-22(16)18-6-5-11-29(14-18)23(30)17-8-9-21(31-2)20(25)12-17/h3-4,7-10,12-13,18H,5-6,11,14-15H2,1-2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 452.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 45166324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).