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

C25H25N5O2S — CID 51460602

IUPAC(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
SMILESCC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H25N5O2S/c1-3-20(23(31)28-19-11-9-17(2)10-12-19)33-25-29-22-21(26-14-15-27-22)24(32)30(25)16-13-18-7-5-4-6-8-18/h4-12,14-15,20H,3,13,16H2,1-2H3,(H,28,31)/t20-/m1/s1
InChIKeyLCFHDLHEGLTJCZ-HXUWFJFHSA-N
MW459.58 g/mol
LogP4.25
Rot. Bonds8

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

(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide (PubChem CID 51460602) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is (2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
PubChem CID51460602
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
SMILESCC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H25N5O2S/c1-3-20(23(31)28-19-11-9-17(2)10-12-19)33-25-29-22-21(26-14-15-27-22)24(32)30(25)16-13-18-7-5-4-6-8-18/h4-12,14-15,20H,3,13,16H2,1-2H3,(H,28,31)/t20-/m1/s1
InChIKeyLCFHDLHEGLTJCZ-HXUWFJFHSA-N
XLogP4.25
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide
CID 51460604
N-(4-ethylphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxopteridin-2-yl]sulfanylbutanamide
CID 22518349
(2R)-2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-ethylphenyl)butanamide
CID 51468968
2-ethylsulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271710
N-(3-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 22518383
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)butanamide
CID 23743129
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 3985436
(2S)-N-(4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxopyrido[2,3-d]pyrimidin-2-yl]sulfanylbutanamide
CID 51468974
2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 22518469
3-[2-[1-(4-methylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoic acid
CID 4189651
2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505529
2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20937482

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide?
The IUPAC name of (2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide (CID 51460602) is (2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide.
What is the SMILES notation for (2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide?
The canonical SMILES for (2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide is CC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide?
The InChIKey is LCFHDLHEGLTJCZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-3-20(23(31)28-19-11-9-17(2)10-12-19)33-25-29-22-21(26-14-15-27-22)24(32)30(25)16-13-18-7-5-4-6-8-18/h4-12,14-15,20H,3,13,16H2,1-2H3,(H,28,31)/t20-/m1/s1.
What are the key properties of (2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide?
(2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide has a molecular weight of 459.58 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 51460602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).