[4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

C22H22F2N6O4S — CID 58880217

IUPAC[4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1N
InChIInChI=1S/C22H22F2N6O4S/c1-34-16-6-5-15(23)19(24)18(16)20(31)14-12-27-22(29-21(14)25)28-13-7-10-30(11-8-13)35(32,33)17-4-2-3-9-26-17/h2-6,9,12-13H,7-8,10-11H2,1H3,(H3,25,27,28,29)
InChIKeyPGTOGCZBYBYWDL-UHFFFAOYSA-N
MW504.52 g/mol
LogP2.24
Rot. Bonds7

About [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone

[4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (PubChem CID 58880217) has the molecular formula C22H22F2N6O4S and a molecular weight of 504.52 g/mol. Its IUPAC name is [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
PubChem CID58880217
Molecular FormulaC22H22F2N6O4S
Molecular Weight504.52 g/mol
Exact Mass504.14
IUPAC Name[4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1N
InChIInChI=1S/C22H22F2N6O4S/c1-34-16-6-5-15(23)19(24)18(16)20(31)14-12-27-22(29-21(14)25)28-13-7-10-30(11-8-13)35(32,33)17-4-2-3-9-26-17/h2-6,9,12-13H,7-8,10-11H2,1H3,(H3,25,27,28,29)
InChIKeyPGTOGCZBYBYWDL-UHFFFAOYSA-N
XLogP2.24
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The IUPAC name of [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone (CID 58880217) is [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone.
What is the SMILES notation for [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The canonical SMILES for [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1N.
What is the InChIKey of [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
The InChIKey is PGTOGCZBYBYWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O4S/c1-34-16-6-5-15(23)19(24)18(16)20(31)14-12-27-22(29-21(14)25)28-13-7-10-30(11-8-13)35(32,33)17-4-2-3-9-26-17/h2-6,9,12-13H,7-8,10-11H2,1H3,(H3,25,27,28,29).
What are the key properties of [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone?
[4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone has a molecular weight of 504.52 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone is sourced from PubChem (CID 58880217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).