(5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone

C18H21FN4O4S — CID 56659518

IUPAC(5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1
InChIInChI=1S/C18H21FN4O4S/c1-27-16-4-3-13(19)9-15(16)17(24)12-10-20-18(21-11-12)22-14-5-7-23(8-6-14)28(2,25)26/h3-4,9-11,14H,5-8H2,1-2H3,(H,20,21,22)
InChIKeyANPHYAWLMCNDOH-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.69
Rot. Bonds6

About (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone

(5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone (PubChem CID 56659518) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone
PubChem CID56659518
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name(5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone
SMILESCOc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1
InChIInChI=1S/C18H21FN4O4S/c1-27-16-4-3-13(19)9-15(16)17(24)12-10-20-18(21-11-12)22-14-5-7-23(8-6-14)28(2,25)26/h3-4,9-11,14H,5-8H2,1-2H3,(H,20,21,22)
InChIKeyANPHYAWLMCNDOH-UHFFFAOYSA-N
XLogP1.69
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone
CID 6918852
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,3,4-trifluoro-6-methoxyphenyl)methanone
CID 10479319
4-[4-Amino-5-(2-methoxybenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 9843864
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](5-fluoro-2-methoxyphenyl)methanone
CID 9979700
1-[4-[4-Amino-5-(2-methoxybenzoyl)pyrimidin-2-ylamino]-piperidin-1-yl]ethanone
CID 9999155
4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimidin-2-yl}amino)-N-ethylpiperidine-1-carboxamide
CID 10023782
1-[4-({4-Amino-5-[(2-methoxyphenyl)carbonyl]pyrimidin-2-yl}amino)piperidin-1-yl]butan-1-one
CID 10069391
[4-Amino-2-(1-ethanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 10251513
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 10319097
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](3,4,5-trifluoro-2-methoxyphenyl)methanone
CID 10434333
[4-Amino-2-(piperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 10449125
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2-fluoro-6-methoxyphenyl)methanone
CID 11743030

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone?
The IUPAC name of (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone (CID 56659518) is (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone is COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone?
The InChIKey is ANPHYAWLMCNDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c1-27-16-4-3-13(19)9-15(16)17(24)12-10-20-18(21-11-12)22-14-5-7-23(8-6-14)28(2,25)26/h3-4,9-11,14H,5-8H2,1-2H3,(H,20,21,22).
What are the key properties of (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone?
(5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone has a molecular weight of 408.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 56659518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).