4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

C18H20N4 — CID 50980934

IUPAC4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(c1cccc(-c2ncnc3[nH]ccc23)c1)N1CCCC1
InChIInChI=1S/C18H20N4/c1-13(22-9-2-3-10-22)14-5-4-6-15(11-14)17-16-7-8-19-18(16)21-12-20-17/h4-8,11-13H,2-3,9-10H2,1H3,(H,19,20,21)
InChIKeyJNVBZYJGZDTSGP-UHFFFAOYSA-N
MW292.39 g/mol
LogP3.78
Rot. Bonds3

About 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 50980934) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID50980934
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(c1cccc(-c2ncnc3[nH]ccc23)c1)N1CCCC1
InChIInChI=1S/C18H20N4/c1-13(22-9-2-3-10-22)14-5-4-6-15(11-14)17-16-7-8-19-18(16)21-12-20-17/h4-8,11-13H,2-3,9-10H2,1H3,(H,19,20,21)
InChIKeyJNVBZYJGZDTSGP-UHFFFAOYSA-N
XLogP3.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 50980934) is 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine is CC(c1cccc(-c2ncnc3[nH]ccc23)c1)N1CCCC1.
What is the InChIKey of 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is JNVBZYJGZDTSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4/c1-13(22-9-2-3-10-22)14-5-4-6-15(11-14)17-16-7-8-19-18(16)21-12-20-17/h4-8,11-13H,2-3,9-10H2,1H3,(H,19,20,21).
What are the key properties of 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 292.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 50980934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).