2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one

C26H26FN5O4S — CID 20626894

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C26H26FN5O4S/c1-17-14-19(27)8-9-22(17)36-23-15-18-16-28-26(30-24(18)31(2)25(23)33)29-20-10-12-32(13-11-20)37(34,35)21-6-4-3-5-7-21/h3-9,14-16,20H,10-13H2,1-2H3,(H,28,29,30)
InChIKeyOFMPXKLZEJCFBE-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.83
Rot. Bonds6

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one

2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 20626894) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID20626894
Molecular FormulaC26H26FN5O4S
Molecular Weight523.59 g/mol
Exact Mass523.17
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C26H26FN5O4S/c1-17-14-19(27)8-9-22(17)36-23-15-18-16-28-26(30-24(18)31(2)25(23)33)29-20-10-12-32(13-11-20)37(34,35)21-6-4-3-5-7-21/h3-9,14-16,20H,10-13H2,1-2H3,(H,28,29,30)
InChIKeyOFMPXKLZEJCFBE-UHFFFAOYSA-N
XLogP3.83
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 20626894) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc2n(C)c1=O.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is OFMPXKLZEJCFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-17-14-19(27)8-9-22(17)36-23-15-18-16-28-26(30-24(18)31(2)25(23)33)29-20-10-12-32(13-11-20)37(34,35)21-6-4-3-5-7-21/h3-9,14-16,20H,10-13H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 523.59 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 20626894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).