7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine

C18H15N3OS — CID 52941455

IUPAC7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(Cn2ccc3c(-c4cccs4)ncnc32)cc1
InChIInChI=1S/C18H15N3OS/c1-22-14-6-4-13(5-7-14)11-21-9-8-15-17(16-3-2-10-23-16)19-12-20-18(15)21/h2-10,12H,11H2,1H3
InChIKeyKNXDQEMRYYBZGM-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.22
Rot. Bonds4

About 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine

7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine (PubChem CID 52941455) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine
PubChem CID52941455
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(Cn2ccc3c(-c4cccs4)ncnc32)cc1
InChIInChI=1S/C18H15N3OS/c1-22-14-6-4-13(5-7-14)11-21-9-8-15-17(16-3-2-10-23-16)19-12-20-18(15)21/h2-10,12H,11H2,1H3
InChIKeyKNXDQEMRYYBZGM-UHFFFAOYSA-N
XLogP4.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine (CID 52941455) is 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine is COc1ccc(Cn2ccc3c(-c4cccs4)ncnc32)cc1.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine?
The InChIKey is KNXDQEMRYYBZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-22-14-6-4-13(5-7-14)11-21-9-8-15-17(16-3-2-10-23-16)19-12-20-18(15)21/h2-10,12H,11H2,1H3.
What are the key properties of 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine?
7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine has a molecular weight of 321.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-4-thiophen-2-ylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 52941455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).