4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde

C24H24BrN5O — CID 88579203

IUPAC4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde
SMILESNc1c(Br)c(CCC2CCN(C=O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C24H24BrN5O/c25-22-21(8-5-16-9-11-29(15-31)12-10-16)28-24-20(14-27-30(24)23(22)26)19-7-6-17-3-1-2-4-18(17)13-19/h1-4,6-7,13-16H,5,8-12,26H2
InChIKeyMNMJWXXHVGFTJI-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.70
Rot. Bonds5

About 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde

4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde (PubChem CID 88579203) has the molecular formula C24H24BrN5O and a molecular weight of 478.39 g/mol. Its IUPAC name is 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde
PubChem CID88579203
Molecular FormulaC24H24BrN5O
Molecular Weight478.39 g/mol
Exact Mass477.12
IUPAC Name4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde
SMILESNc1c(Br)c(CCC2CCN(C=O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12
InChIInChI=1S/C24H24BrN5O/c25-22-21(8-5-16-9-11-29(15-31)12-10-16)28-24-20(14-27-30(24)23(22)26)19-7-6-17-3-1-2-4-18(17)13-19/h1-4,6-7,13-16H,5,8-12,26H2
InChIKeyMNMJWXXHVGFTJI-UHFFFAOYSA-N
XLogP4.70
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde (CID 88579203) is 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde is Nc1c(Br)c(CCC2CCN(C=O)CC2)nc2c(-c3ccc4ccccc4c3)cnn12.
What is the InChIKey of 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde?
The InChIKey is MNMJWXXHVGFTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O/c25-22-21(8-5-16-9-11-29(15-31)12-10-16)28-24-20(14-27-30(24)23(22)26)19-7-6-17-3-1-2-4-18(17)13-19/h1-4,6-7,13-16H,5,8-12,26H2.
What are the key properties of 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde?
4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde has a molecular weight of 478.39 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 88579203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).