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

C18H26N6O4S — CID 171350176

IUPAC8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
SMILESCOc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C18H26N6O4S/c1-28-16-17(25)24(13-5-3-4-6-13)15-14(21-16)11-19-18(22-15)20-12-7-9-23(10-8-12)29(2,26)27/h11-13H,3-10H2,1-2H3,(H,19,20,22)
InChIKeyIKQKQQSSMWYIEA-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.15
Rot. Bonds5

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

8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one (PubChem CID 171350176) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
PubChem CID171350176
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
SMILESCOc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C18H26N6O4S/c1-28-16-17(25)24(13-5-3-4-6-13)15-14(21-16)11-19-18(22-15)20-12-7-9-23(10-8-12)29(2,26)27/h11-13H,3-10H2,1-2H3,(H,19,20,22)
InChIKeyIKQKQQSSMWYIEA-UHFFFAOYSA-N
XLogP1.15
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The IUPAC name of 8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one (CID 171350176) is 8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one.
What is the SMILES notation for 8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The canonical SMILES for 8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one is COc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The InChIKey is IKQKQQSSMWYIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-28-16-17(25)24(13-5-3-4-6-13)15-14(21-16)11-19-18(22-15)20-12-7-9-23(10-8-12)29(2,26)27/h11-13H,3-10H2,1-2H3,(H,19,20,22).
What are the key properties of 8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one has a molecular weight of 422.51 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one is sourced from PubChem (CID 171350176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).