3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C22H26N4O2S — CID 95182493

IUPAC3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC[C@@H](C)n1c(SCC(=O)N2CCCc3ccccc32)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C22H26N4O2S/c1-4-15(3)26-21(28)20-17(12-14(2)23-20)24-22(26)29-13-19(27)25-11-7-9-16-8-5-6-10-18(16)25/h5-6,8,10,12,15,23H,4,7,9,11,13H2,1-3H3/t15-/m1/s1
InChIKeyVXCODXYZRNYGLT-OAHLLOKOSA-N
MW410.54 g/mol
LogP4.08
Rot. Bonds5

About 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 95182493) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID95182493
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC[C@@H](C)n1c(SCC(=O)N2CCCc3ccccc32)nc2cc(C)[nH]c2c1=O
InChIInChI=1S/C22H26N4O2S/c1-4-15(3)26-21(28)20-17(12-14(2)23-20)24-22(26)29-13-19(27)25-11-7-9-16-8-5-6-10-18(16)25/h5-6,8,10,12,15,23H,4,7,9,11,13H2,1-3H3/t15-/m1/s1
InChIKeyVXCODXYZRNYGLT-OAHLLOKOSA-N
XLogP4.08
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-tert-butylacetamide
CID 95182652
N-benzyl-2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182475
3-[(2R)-butan-2-yl]-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95182647
N-(3-acetamidophenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182670
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 95182503
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 95182661
3-butan-2-yl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 110278251
3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 46329692
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-butylacetamide
CID 95182486
N-(4-bromo-3-methylphenyl)-2-[[3-[(2S)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95182680
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 95182489
2-[[3-[(2R)-butan-2-yl]-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 95182627

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 95182493) is 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is CC[C@@H](C)n1c(SCC(=O)N2CCCc3ccccc32)nc2cc(C)[nH]c2c1=O.
What is the InChIKey of 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is VXCODXYZRNYGLT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-15(3)26-21(28)20-17(12-14(2)23-20)24-22(26)29-13-19(27)25-11-7-9-16-8-5-6-10-18(16)25/h5-6,8,10,12,15,23H,4,7,9,11,13H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 410.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 95182493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).