2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

C20H21BrN6 — CID 118224834

IUPAC2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESBrc1cnccc1-c1nc(N2CCNCC2)c2c(C3CCC3)cncc2n1
InChIInChI=1S/C20H21BrN6/c21-16-11-23-5-4-14(16)19-25-17-12-24-10-15(13-2-1-3-13)18(17)20(26-19)27-8-6-22-7-9-27/h4-5,10-13,22H,1-3,6-9H2
InChIKeyLLBJFHZGINEFDQ-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.53
Rot. Bonds3

About 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 118224834) has the molecular formula C20H21BrN6 and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
PubChem CID118224834
Molecular FormulaC20H21BrN6
Molecular Weight425.33 g/mol
Exact Mass424.10
IUPAC Name2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
SMILESBrc1cnccc1-c1nc(N2CCNCC2)c2c(C3CCC3)cncc2n1
InChIInChI=1S/C20H21BrN6/c21-16-11-23-5-4-14(16)19-25-17-12-24-10-15(13-2-1-3-13)18(17)20(26-19)27-8-6-22-7-9-27/h4-5,10-13,22H,1-3,6-9H2
InChIKeyLLBJFHZGINEFDQ-UHFFFAOYSA-N
XLogP3.53
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (CID 118224834) is 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is Brc1cnccc1-c1nc(N2CCNCC2)c2c(C3CCC3)cncc2n1.
What is the InChIKey of 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
The InChIKey is LLBJFHZGINEFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6/c21-16-11-23-5-4-14(16)19-25-17-12-24-10-15(13-2-1-3-13)18(17)20(26-19)27-8-6-22-7-9-27/h4-5,10-13,22H,1-3,6-9H2.
What are the key properties of 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?
2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 425.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-pyridinyl)-5-cyclobutyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 118224834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).