methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate

C24H23N3O2S — CID 27319170

IUPACmethyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1)C(=O)OC
InChIInChI=1S/C24H23N3O2S/c1-4-20(24(28)29-3)30-23-21-19(17-10-6-5-7-11-17)14-27(22(21)25-15-26-23)18-12-8-9-16(2)13-18/h5-15,20H,4H2,1-3H3/t20-/m0/s1
InChIKeyZYFBSKQHWKUEPK-FQEVSTJZSA-N
MW417.53 g/mol
LogP5.44
Rot. Bonds6

About methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate

methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate (PubChem CID 27319170) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
PubChem CID27319170
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Namemethyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1)C(=O)OC
InChIInChI=1S/C24H23N3O2S/c1-4-20(24(28)29-3)30-23-21-19(17-10-6-5-7-11-17)14-27(22(21)25-15-26-23)18-12-8-9-16(2)13-18/h5-15,20H,4H2,1-3H3/t20-/m0/s1
InChIKeyZYFBSKQHWKUEPK-FQEVSTJZSA-N
XLogP5.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate 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

methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
CID 27319346
methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 27319291
ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 27319378
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
N-butyl-N-methyl-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4113046
7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 4188829
N-benzyl-N-methyl-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4750281
2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 3467524
4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4617707
methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 43955276
7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine
CID 27319071
5-(4-fluorophenyl)-N-(2-methoxyethyl)-7-(3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46240544

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate (CID 27319170) is methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate is CC[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
The InChIKey is ZYFBSKQHWKUEPK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-4-20(24(28)29-3)30-23-21-19(17-10-6-5-7-11-17)14-27(22(21)25-15-26-23)18-12-8-9-16(2)13-18/h5-15,20H,4H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate has a molecular weight of 417.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate is sourced from PubChem (CID 27319170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).