6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine

C23H14BrN5 — CID 58173305

IUPAC6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(C#Cc2ccncc2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C23H14BrN5/c24-21-20(8-5-15-9-11-26-12-10-15)28-23-19(14-27-29(23)22(21)25)18-7-6-16-3-1-2-4-17(16)13-18/h1-4,6-7,9-14H,25H2
InChIKeyINXRBMSWOYVEGB-UHFFFAOYSA-N
MW440.30 g/mol
LogP4.69
Rot. Bonds1

About 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58173305) has the molecular formula C23H14BrN5 and a molecular weight of 440.30 g/mol. Its IUPAC name is 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58173305
Molecular FormulaC23H14BrN5
Molecular Weight440.30 g/mol
Exact Mass439.04
IUPAC Name6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(Br)c(C#Cc2ccncc2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C23H14BrN5/c24-21-20(8-5-15-9-11-26-12-10-15)28-23-19(14-27-29(23)22(21)25)18-7-6-16-3-1-2-4-17(16)13-18/h1-4,6-7,9-14H,25H2
InChIKeyINXRBMSWOYVEGB-UHFFFAOYSA-N
XLogP4.69
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 58173305) is 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(C#Cc2ccncc2)nc2c(-c3ccc4ccccc4c3)cnn12.
What is the InChIKey of 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is INXRBMSWOYVEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN5/c24-21-20(8-5-15-9-11-26-12-10-15)28-23-19(14-27-29(23)22(21)25)18-7-6-16-3-1-2-4-17(16)13-18/h1-4,6-7,9-14H,25H2.
What are the key properties of 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 440.30 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-naphthalen-2-yl-5-(2-pyridin-4-ylethynyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58173305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).