2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone

C27H21N3O2S — CID 4217909

IUPAC2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccccc1-n1cc(-c2ccccc2)c2c(SCC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C27H21N3O2S/c1-32-24-15-9-8-14-22(24)30-16-21(19-10-4-2-5-11-19)25-26(30)28-18-29-27(25)33-17-23(31)20-12-6-3-7-13-20/h2-16,18H,17H2,1H3
InChIKeyUQODBRMCRVJVLV-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.07
Rot. Bonds7

About 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone

2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone (PubChem CID 4217909) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone
PubChem CID4217909
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccccc1-n1cc(-c2ccccc2)c2c(SCC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C27H21N3O2S/c1-32-24-15-9-8-14-22(24)30-16-21(19-10-4-2-5-11-19)25-26(30)28-18-29-27(25)33-17-23(31)20-12-6-3-7-13-20/h2-16,18H,17H2,1H3
InChIKeyUQODBRMCRVJVLV-UHFFFAOYSA-N
XLogP6.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2-methoxyphenyl)-4-methylsulfanyl-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5073108
2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16647150
1-(2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 16541541
7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4183488
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
1-(5-fluoro-2-methoxyphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169601
1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16647148
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1176294
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173
7-[2-(3-aminopropoxy)phenyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 70206153
7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4080784
methyl (2S)-2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylbutanoate
CID 27319346

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone (CID 4217909) is 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone is COc1ccccc1-n1cc(-c2ccccc2)c2c(SCC(=O)c3ccccc3)ncnc21.
What is the InChIKey of 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone?
The InChIKey is UQODBRMCRVJVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-32-24-15-9-8-14-22(24)30-16-21(19-10-4-2-5-11-19)25-26(30)28-18-29-27(25)33-17-23(31)20-12-6-3-7-13-20/h2-16,18H,17H2,1H3.
What are the key properties of 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone?
2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone has a molecular weight of 451.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 4217909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).