(4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine

C28H31N7O2S — CID 161366009

IUPAC(4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3ccncc3CCS(=O)(=O)c3ccccc3)nc2N1C1CCCC1
InChIInChI=1S/C28H31N7O2S/c1-3-24-28-33-32-19(2)34(28)25-18-30-26(31-27(25)35(24)21-9-7-8-10-21)23-13-15-29-17-20(23)14-16-38(36,37)22-11-5-4-6-12-22/h4-6,11-13,15,17-18,21,24H,3,7-10,14,16H2,1-2H3/t24-/m1/s1
InChIKeyVPUWTCLVHSHWLS-XMMPIXPASA-N
MW529.67 g/mol
LogP4.66
Rot. Bonds7

About (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 161366009) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID161366009
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC Name(4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-c3ccncc3CCS(=O)(=O)c3ccccc3)nc2N1C1CCCC1
InChIInChI=1S/C28H31N7O2S/c1-3-24-28-33-32-19(2)34(28)25-18-30-26(31-27(25)35(24)21-9-7-8-10-21)23-13-15-29-17-20(23)14-16-38(36,37)22-11-5-4-6-12-22/h4-6,11-13,15,17-18,21,24H,3,7-10,14,16H2,1-2H3/t24-/m1/s1
InChIKeyVPUWTCLVHSHWLS-XMMPIXPASA-N
XLogP4.66
TPSA106.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine with MolForge

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Launch Full Analysis

Related Compounds

(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-(3-phenyl-4-pyridinyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979399
5-cyclobutyl-4-ethyl-1-methyl-7-pyridin-4-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979451
N-[4-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-3-pyridinyl]benzenesulfonamide
CID 67498556
5-cyclopentyl-4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498738
(4R)-5-cyclopentyl-4-ethyl-7-indol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979564
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-(2-pyridin-3-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499836
(4R)-5-cyclobutyl-4-ethyl-7-(3-phenyl-4-pyridinyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979507
(4R)-5-cyclobutyl-4-ethyl-1-methyl-7-(2-pyrimidin-2-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979430
2-[2-(5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1H-imidazol-5-yl]acetonitrile
CID 123711738
(4R)-5-cyclopentyl-7-(2-cyclopropylimidazol-1-yl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56959270
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-(3-phenyl-4-pyridinyl)-7H-pteridin-6-one
CID 58405739
4-(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)pyridin-3-amine
CID 66979234

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 161366009) is (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nnc(C)n2-c2cnc(-c3ccncc3CCS(=O)(=O)c3ccccc3)nc2N1C1CCCC1.
What is the InChIKey of (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is VPUWTCLVHSHWLS-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-3-24-28-33-32-19(2)34(28)25-18-30-26(31-27(25)35(24)21-9-7-8-10-21)23-13-15-29-17-20(23)14-16-38(36,37)22-11-5-4-6-12-22/h4-6,11-13,15,17-18,21,24H,3,7-10,14,16H2,1-2H3/t24-/m1/s1.
What are the key properties of (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 529.67 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[3-[2-(benzenesulfonyl)ethyl]-4-pyridinyl]-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 161366009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).