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

C25H24FN5O4S — CID 20626841

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc21
InChIInChI=1S/C25H24FN5O4S/c1-30-23-17(15-22(24(30)32)35-21-10-6-5-9-20(21)26)16-27-25(29-23)28-18-11-13-31(14-12-18)36(33,34)19-7-3-2-4-8-19/h2-10,15-16,18H,11-14H2,1H3,(H,27,28,29)
InChIKeyUMNGBGLZIMEUSE-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.53
Rot. Bonds6

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

2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 20626841) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID20626841
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc21
InChIInChI=1S/C25H24FN5O4S/c1-30-23-17(15-22(24(30)32)35-21-10-6-5-9-20(21)26)16-27-25(29-23)28-18-11-13-31(14-12-18)36(33,34)19-7-3-2-4-8-19/h2-10,15-16,18H,11-14H2,1H3,(H,27,28,29)
InChIKeyUMNGBGLZIMEUSE-UHFFFAOYSA-N
XLogP3.53
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.53
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-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 20626841) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc21.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is UMNGBGLZIMEUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-30-23-17(15-22(24(30)32)35-21-10-6-5-9-20(21)26)16-27-25(29-23)28-18-11-13-31(14-12-18)36(33,34)19-7-3-2-4-8-19/h2-10,15-16,18H,11-14H2,1H3,(H,27,28,29).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 509.56 g/mol, XLogP of 3.53, 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-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 20626841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).