8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

C20H28N6O4S — CID 166904007

IUPAC8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(NC3CCN(S(=O)(=O)N4CC(O)C4)CC3)nc2n1C1CCCC1
InChIInChI=1S/C20H28N6O4S/c27-17-12-25(13-17)31(29,30)24-9-7-15(8-10-24)22-20-21-11-14-5-6-18(28)26(19(14)23-20)16-3-1-2-4-16/h5-6,11,15-17,27H,1-4,7-10,12-13H2,(H,21,22,23)
InChIKeyNWMDMYFRUFABGU-UHFFFAOYSA-N
MW448.55 g/mol
LogP0.70
Rot. Bonds5

About 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 166904007) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID166904007
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC Name8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(NC3CCN(S(=O)(=O)N4CC(O)C4)CC3)nc2n1C1CCCC1
InChIInChI=1S/C20H28N6O4S/c27-17-12-25(13-17)31(29,30)24-9-7-15(8-10-24)22-20-21-11-14-5-6-18(28)26(19(14)23-20)16-3-1-2-4-16/h5-6,11,15-17,27H,1-4,7-10,12-13H2,(H,21,22,23)
InChIKeyNWMDMYFRUFABGU-UHFFFAOYSA-N
XLogP0.70
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 166904007) is 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(NC3CCN(S(=O)(=O)N4CC(O)C4)CC3)nc2n1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NWMDMYFRUFABGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O4S/c27-17-12-25(13-17)31(29,30)24-9-7-15(8-10-24)22-20-21-11-14-5-6-18(28)26(19(14)23-20)16-3-1-2-4-16/h5-6,11,15-17,27H,1-4,7-10,12-13H2,(H,21,22,23).
What are the key properties of 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 448.55 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[[1-(3-hydroxyazetidin-1-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166904007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).