(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide

C24H22FN5O2S — CID 51460604

IUPAC(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
SMILESCC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H22FN5O2S/c1-2-19(22(31)28-18-10-8-17(25)9-11-18)33-24-29-21-20(26-13-14-27-21)23(32)30(24)15-12-16-6-4-3-5-7-16/h3-11,13-14,19H,2,12,15H2,1H3,(H,28,31)/t19-/m1/s1
InChIKeyKAOZMBRCGWQPGF-LJQANCHMSA-N
MW463.54 g/mol
LogP4.08
Rot. Bonds8

About (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide

(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide (PubChem CID 51460604) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
PubChem CID51460604
Molecular FormulaC24H22FN5O2S
Molecular Weight463.54 g/mol
Exact Mass463.15
IUPAC Name(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
SMILESCC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H22FN5O2S/c1-2-19(22(31)28-18-10-8-17(25)9-11-18)33-24-29-21-20(26-13-14-27-21)23(32)30(24)15-12-16-6-4-3-5-7-16/h3-11,13-14,19H,2,12,15H2,1H3,(H,28,31)/t19-/m1/s1
InChIKeyKAOZMBRCGWQPGF-LJQANCHMSA-N
XLogP4.08
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460602
(2S)-N-(4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 51468974
N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide
CID 22518349
2-ethylsulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271710
(2R)-2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-ethylphenyl)butanamide
CID 51468968
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518474
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271731
N-(3-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 22518383
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 3985436
2-ethylsulfanyl-3-[2-(3-fluorophenyl)ethyl]pteridin-4-one
CID 146271715
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)hexanamide
CID 42739513
(2R)-N-(4-fluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)butanamide
CID 25340361

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide?
The IUPAC name of (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide (CID 51460604) is (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide.
What is the SMILES notation for (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide?
The canonical SMILES for (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide is CC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide?
The InChIKey is KAOZMBRCGWQPGF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-2-19(22(31)28-18-10-8-17(25)9-11-18)33-24-29-21-20(26-13-14-27-21)23(32)30(24)15-12-16-6-4-3-5-7-16/h3-11,13-14,19H,2,12,15H2,1H3,(H,28,31)/t19-/m1/s1.
What are the key properties of (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide?
(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide has a molecular weight of 463.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 51460604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).