8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one

C17H26N6O4S — CID 171352721

IUPAC8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
SMILESCCC(C)n1c(=O)c(OC)nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C17H26N6O4S/c1-5-11(2)23-14-13(20-15(27-3)16(23)24)10-18-17(21-14)19-12-6-8-22(9-7-12)28(4,25)26/h10-12H,5-9H2,1-4H3,(H,18,19,21)
InChIKeyFOEPNDXQVKNLGU-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.00
Rot. Bonds6

About 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one

8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one (PubChem CID 171352721) has the molecular formula C17H26N6O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one.

Molecular Properties

Compound Name8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
PubChem CID171352721
Molecular FormulaC17H26N6O4S
Molecular Weight410.50 g/mol
Exact Mass410.17
IUPAC Name8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
SMILESCCC(C)n1c(=O)c(OC)nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C17H26N6O4S/c1-5-11(2)23-14-13(20-15(27-3)16(23)24)10-18-17(21-14)19-12-6-8-22(9-7-12)28(4,25)26/h10-12H,5-9H2,1-4H3,(H,18,19,21)
InChIKeyFOEPNDXQVKNLGU-UHFFFAOYSA-N
XLogP1.00
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The IUPAC name of 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one (CID 171352721) is 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one.
What is the SMILES notation for 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The canonical SMILES for 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one is CCC(C)n1c(=O)c(OC)nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21.
What is the InChIKey of 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The InChIKey is FOEPNDXQVKNLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4S/c1-5-11(2)23-14-13(20-15(27-3)16(23)24)10-18-17(21-14)19-12-6-8-22(9-7-12)28(4,25)26/h10-12H,5-9H2,1-4H3,(H,18,19,21).
What are the key properties of 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one has a molecular weight of 410.50 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one is sourced from PubChem (CID 171352721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).