7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine

C28H25N3OS — CID 27319071

IUPAC7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(S[C@H](C)c4ccccc4)ncnc32)cc1
InChIInChI=1S/C28H25N3OS/c1-3-32-24-16-14-23(15-17-24)31-18-25(22-12-8-5-9-13-22)26-27(31)29-19-30-28(26)33-20(2)21-10-6-4-7-11-21/h4-20H,3H2,1-2H3/t20-/m1/s1
InChIKeyLRMIEKQPBXOVOY-HXUWFJFHSA-N
MW451.60 g/mol
LogP7.34
Rot. Bonds7

About 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine

7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine (PubChem CID 27319071) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine
PubChem CID27319071
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC Name7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(S[C@H](C)c4ccccc4)ncnc32)cc1
InChIInChI=1S/C28H25N3OS/c1-3-32-24-16-14-23(15-17-24)31-18-25(22-12-8-5-9-13-22)26-27(31)29-19-30-28(26)33-20(2)21-10-6-4-7-11-21/h4-20H,3H2,1-2H3/t20-/m1/s1
InChIKeyLRMIEKQPBXOVOY-HXUWFJFHSA-N
XLogP7.34
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine (CID 27319071) is 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine is CCOc1ccc(-n2cc(-c3ccccc3)c3c(S[C@H](C)c4ccccc4)ncnc32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine?
The InChIKey is LRMIEKQPBXOVOY-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H25N3OS/c1-3-32-24-16-14-23(15-17-24)31-18-25(22-12-8-5-9-13-22)26-27(31)29-19-30-28(26)33-20(2)21-10-6-4-7-11-21/h4-20H,3H2,1-2H3/t20-/m1/s1.
What are the key properties of 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine?
7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine has a molecular weight of 451.60 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-5-phenyl-4-[(1R)-1-phenylethyl]sulfanylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 27319071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).