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

C23H20BrN3O2S — CID 27319346

IUPACmethyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C23H20BrN3O2S/c1-3-19(23(28)29-2)30-22-20-18(15-7-5-4-6-8-15)13-27(21(20)25-14-26-22)17-11-9-16(24)10-12-17/h4-14,19H,3H2,1-2H3/t19-/m0/s1
InChIKeyJPTYEYFJWNQSBO-IBGZPJMESA-N
MW482.40 g/mol
LogP5.89
Rot. Bonds6

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

methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate (PubChem CID 27319346) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
PubChem CID27319346
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Namemethyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C23H20BrN3O2S/c1-3-19(23(28)29-2)30-22-20-18(15-7-5-4-6-8-15)13-27(21(20)25-14-26-22)17-11-9-16(24)10-12-17/h4-14,19H,3H2,1-2H3/t19-/m0/s1
InChIKeyJPTYEYFJWNQSBO-IBGZPJMESA-N
XLogP5.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
CID 27319170
methyl (2S)-2-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 27319291
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 27319378
7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine
CID 27319071
7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4080784
methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 18561832
methyl (2R)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199885
7-(4-bromophenyl)-4-(4-ethylpiperazin-4-ium-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4081137
7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4183488
N-(2,2-dimethoxyethyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4125132
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate (CID 27319346) is methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate is CC[C@H](Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
The InChIKey is JPTYEYFJWNQSBO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-3-19(23(28)29-2)30-22-20-18(15-7-5-4-6-8-15)13-27(21(20)25-14-26-22)17-11-9-16(24)10-12-17/h4-14,19H,3H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate?
methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate has a molecular weight of 482.40 g/mol, XLogP of 5.89, 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-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate is sourced from PubChem (CID 27319346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).