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

C18H22FN5O4S — CID 11975073

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone
SMILESCOc1cc(F)ccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)
InChIKeyGUIXSTPHOWGGTN-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.27
Rot. Bonds6

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

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone (PubChem CID 11975073) has the molecular formula C18H22FN5O4S and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone
PubChem CID11975073
Molecular FormulaC18H22FN5O4S
Molecular Weight423.47 g/mol
Exact Mass423.14
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone
SMILESCOc1cc(F)ccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIInChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)
InChIKeyGUIXSTPHOWGGTN-UHFFFAOYSA-N
XLogP1.27
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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 [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone (CID 11975073) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone is COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone?
The InChIKey is GUIXSTPHOWGGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone has a molecular weight of 423.47 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 11975073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).