6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol

C18H19ClN4O — CID 155568942

IUPAC6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol
SMILESOc1c2cnc(N3CCCC3)nc2cn1CCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN4O/c19-14-5-3-13(4-6-14)7-10-23-12-16-15(17(23)24)11-20-18(21-16)22-8-1-2-9-22/h3-6,11-12,24H,1-2,7-10H2
InChIKeyMMZXUWJVGBMNDM-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.63
Rot. Bonds4

About 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol

6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 155568942) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID155568942
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol
SMILESOc1c2cnc(N3CCCC3)nc2cn1CCc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN4O/c19-14-5-3-13(4-6-14)7-10-23-12-16-15(17(23)24)11-20-18(21-16)22-8-1-2-9-22/h3-6,11-12,24H,1-2,7-10H2
InChIKeyMMZXUWJVGBMNDM-UHFFFAOYSA-N
XLogP3.63
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol (CID 155568942) is 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol is Oc1c2cnc(N3CCCC3)nc2cn1CCc1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is MMZXUWJVGBMNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c19-14-5-3-13(4-6-14)7-10-23-12-16-15(17(23)24)11-20-18(21-16)22-8-1-2-9-22/h3-6,11-12,24H,1-2,7-10H2.
What are the key properties of 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol?
6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 342.83 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 155568942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).