6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

C17H19N5 — CID 141146133

IUPAC6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ncc2cc(-c3ccc(CN4CCNCC4)cc3)[nH]c2n1
InChIInChI=1S/C17H19N5/c1-3-14(16-9-15-10-19-12-20-17(15)21-16)4-2-13(1)11-22-7-5-18-6-8-22/h1-4,9-10,12,18H,5-8,11H2,(H,19,20,21)
InChIKeyVBNXDWSUJJFJAP-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.03
Rot. Bonds3

About 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 141146133) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID141146133
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ncc2cc(-c3ccc(CN4CCNCC4)cc3)[nH]c2n1
InChIInChI=1S/C17H19N5/c1-3-14(16-9-15-10-19-12-20-17(15)21-16)4-2-13(1)11-22-7-5-18-6-8-22/h1-4,9-10,12,18H,5-8,11H2,(H,19,20,21)
InChIKeyVBNXDWSUJJFJAP-UHFFFAOYSA-N
XLogP2.03
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 141146133) is 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine is c1ncc2cc(-c3ccc(CN4CCNCC4)cc3)[nH]c2n1.
What is the InChIKey of 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VBNXDWSUJJFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-3-14(16-9-15-10-19-12-20-17(15)21-16)4-2-13(1)11-22-7-5-18-6-8-22/h1-4,9-10,12,18H,5-8,11H2,(H,19,20,21).
What are the key properties of 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 293.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 141146133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).