4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide

C23H32N6O4S — CID 141451364

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1C1CCCC1
InChIInChI=1S/C23H32N6O4S/c1-3-19-22(31)28(2)20-15-24-23(27-21(20)29(19)17-7-4-5-8-17)26-16-9-11-18(12-10-16)34(32,33)25-13-6-14-30/h9-12,15,17,19,25,30H,3-8,13-14H2,1-2H3,(H,24,26,27)/t19-/m1/s1
InChIKeyGSXMJWLLQORXFR-LJQANCHMSA-N
MW488.61 g/mol
LogP2.38
Rot. Bonds9

About 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide (PubChem CID 141451364) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide
PubChem CID141451364
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1C1CCCC1
InChIInChI=1S/C23H32N6O4S/c1-3-19-22(31)28(2)20-15-24-23(27-21(20)29(19)17-7-4-5-8-17)26-16-9-11-18(12-10-16)34(32,33)25-13-6-14-30/h9-12,15,17,19,25,30H,3-8,13-14H2,1-2H3,(H,24,26,27)/t19-/m1/s1
InChIKeyGSXMJWLLQORXFR-LJQANCHMSA-N
XLogP2.38
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide (CID 141451364) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide?
The InChIKey is GSXMJWLLQORXFR-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-3-19-22(31)28(2)20-15-24-23(27-21(20)29(19)17-7-4-5-8-17)26-16-9-11-18(12-10-16)34(32,33)25-13-6-14-30/h9-12,15,17,19,25,30H,3-8,13-14H2,1-2H3,(H,24,26,27)/t19-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide has a molecular weight of 488.61 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(3-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 141451364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).