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

C26H30N6O3S — CID 141451386

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2N1C1CCCC1
InChIInChI=1S/C26H30N6O3S/c1-3-22-25(33)31(2)23-17-27-26(29-24(23)32(22)20-11-7-8-12-20)28-18-13-15-21(16-14-18)36(34,35)30-19-9-5-4-6-10-19/h4-6,9-10,13-17,20,22,30H,3,7-8,11-12H2,1-2H3,(H,27,28,29)/t22-/m1/s1
InChIKeyYOMURATVIWHSOR-JOCHJYFZSA-N
MW506.63 g/mol
LogP4.53
Rot. Bonds7

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide (PubChem CID 141451386) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide
PubChem CID141451386
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2N1C1CCCC1
InChIInChI=1S/C26H30N6O3S/c1-3-22-25(33)31(2)23-17-27-26(29-24(23)32(22)20-11-7-8-12-20)28-18-13-15-21(16-14-18)36(34,35)30-19-9-5-4-6-10-19/h4-6,9-10,13-17,20,22,30H,3,7-8,11-12H2,1-2H3,(H,27,28,29)/t22-/m1/s1
InChIKeyYOMURATVIWHSOR-JOCHJYFZSA-N
XLogP4.53
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.53
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-phenylbenzenesulfonamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide (CID 141451386) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide?
The InChIKey is YOMURATVIWHSOR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-3-22-25(33)31(2)23-17-27-26(29-24(23)32(22)20-11-7-8-12-20)28-18-13-15-21(16-14-18)36(34,35)30-19-9-5-4-6-10-19/h4-6,9-10,13-17,20,22,30H,3,7-8,11-12H2,1-2H3,(H,27,28,29)/t22-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-phenylbenzenesulfonamide has a molecular weight of 506.63 g/mol, XLogP of 4.53, 7 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-phenylbenzenesulfonamide is sourced from PubChem (CID 141451386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).