8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione

C19H26N6O4S — CID 171350617

IUPAC8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
SMILESO=c1[nH]c2cnc(NC3CCN(S(=O)(=O)C4CC4)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C19H26N6O4S/c26-17-18(27)25(13-3-1-2-4-13)16-15(22-17)11-20-19(23-16)21-12-7-9-24(10-8-12)30(28,29)14-5-6-14/h11-14H,1-10H2,(H,22,26)(H,20,21,23)
InChIKeyGGTQMXJCGWRCMD-UHFFFAOYSA-N
MW434.52 g/mol
LogP0.96
Rot. Bonds5

About 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione

8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione (PubChem CID 171350617) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
PubChem CID171350617
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
SMILESO=c1[nH]c2cnc(NC3CCN(S(=O)(=O)C4CC4)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C19H26N6O4S/c26-17-18(27)25(13-3-1-2-4-13)16-15(22-17)11-20-19(23-16)21-12-7-9-24(10-8-12)30(28,29)14-5-6-14/h11-14H,1-10H2,(H,22,26)(H,20,21,23)
InChIKeyGGTQMXJCGWRCMD-UHFFFAOYSA-N
XLogP0.96
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The IUPAC name of 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione (CID 171350617) is 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione.
What is the SMILES notation for 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The canonical SMILES for 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione is O=c1[nH]c2cnc(NC3CCN(S(=O)(=O)C4CC4)CC3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
The InChIKey is GGTQMXJCGWRCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c26-17-18(27)25(13-3-1-2-4-13)16-15(22-17)11-20-19(23-16)21-12-7-9-24(10-8-12)30(28,29)14-5-6-14/h11-14H,1-10H2,(H,22,26)(H,20,21,23).
What are the key properties of 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione?
8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione has a molecular weight of 434.52 g/mol, XLogP of 0.96, 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-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione is sourced from PubChem (CID 171350617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).