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

C21H28N6O3S — CID 141451372

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1C1CCCC1
InChIInChI=1S/C21H28N6O3S/c1-4-17-20(28)26(3)18-13-23-21(25-19(18)27(17)15-7-5-6-8-15)24-14-9-11-16(12-10-14)31(29,30)22-2/h9-13,15,17,22H,4-8H2,1-3H3,(H,23,24,25)/t17-/m1/s1
InChIKeyPRMNYSLMFFRETJ-QGZVFWFLSA-N
MW444.56 g/mol
LogP2.63
Rot. Bonds6

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 141451372) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
PubChem CID141451372
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1C1CCCC1
InChIInChI=1S/C21H28N6O3S/c1-4-17-20(28)26(3)18-13-23-21(25-19(18)27(17)15-7-5-6-8-15)24-14-9-11-16(12-10-14)31(29,30)22-2/h9-13,15,17,22H,4-8H2,1-3H3,(H,23,24,25)/t17-/m1/s1
InChIKeyPRMNYSLMFFRETJ-QGZVFWFLSA-N
XLogP2.63
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methylbenzenesulfonamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide (CID 141451372) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is PRMNYSLMFFRETJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-4-17-20(28)26(3)18-13-23-21(25-19(18)27(17)15-7-5-6-8-15)24-14-9-11-16(12-10-14)31(29,30)22-2/h9-13,15,17,22H,4-8H2,1-3H3,(H,23,24,25)/t17-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylbenzenesulfonamide is sourced from PubChem (CID 141451372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).