7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine

C27H22FN3OS — CID 4982905

IUPAC7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cccc(F)c4)ncnc32)cc1
InChIInChI=1S/C27H22FN3OS/c1-2-32-23-13-11-22(12-14-23)31-16-24(20-8-4-3-5-9-20)25-26(31)29-18-30-27(25)33-17-19-7-6-10-21(28)15-19/h3-16,18H,2,17H2,1H3
InChIKeyYDAUCYOKKULAHP-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.92
Rot. Bonds7

About 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine

7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4982905) has the molecular formula C27H22FN3OS and a molecular weight of 455.56 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID4982905
Molecular FormulaC27H22FN3OS
Molecular Weight455.56 g/mol
Exact Mass455.15
IUPAC Name7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cccc(F)c4)ncnc32)cc1
InChIInChI=1S/C27H22FN3OS/c1-2-32-23-13-11-22(12-14-23)31-16-24(20-8-4-3-5-9-20)25-26(31)29-18-30-27(25)33-17-19-7-6-10-21(28)15-19/h3-16,18H,2,17H2,1H3
InChIKeyYDAUCYOKKULAHP-UHFFFAOYSA-N
XLogP6.92
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine (CID 4982905) is 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine is CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cccc(F)c4)ncnc32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is YDAUCYOKKULAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3OS/c1-2-32-23-13-11-22(12-14-23)31-16-24(20-8-4-3-5-9-20)25-26(31)29-18-30-27(25)33-17-19-7-6-10-21(28)15-19/h3-16,18H,2,17H2,1H3.
What are the key properties of 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 455.56 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-4-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4982905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).