5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline

C27H23ClIN6- — CID 157036629

IUPAC5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline
SMILESC=C[I-]c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)c(Cl)c5)cnc34)cccc2n1
InChIInChI=1S/C27H23ClIN6/c1-2-29-26-9-7-21-20(4-3-5-24(21)33-26)22-16-32-35-17-19(15-31-27(22)35)18-6-8-25(23(28)14-18)34-12-10-30-11-13-34/h2-9,14-17,30H,1,10-13H2/q-1
InChIKeyCVUNMVDPAWSEFP-UHFFFAOYSA-N
MW593.88 g/mol
LogP2.08
Rot. Bonds5

About 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline

5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline (PubChem CID 157036629) has the molecular formula C27H23ClIN6- and a molecular weight of 593.88 g/mol. Its IUPAC name is 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline.

Molecular Properties

Compound Name5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline
PubChem CID157036629
Molecular FormulaC27H23ClIN6-
Molecular Weight593.88 g/mol
Exact Mass593.07
IUPAC Name5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline
SMILESC=C[I-]c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)c(Cl)c5)cnc34)cccc2n1
InChIInChI=1S/C27H23ClIN6/c1-2-29-26-9-7-21-20(4-3-5-24(21)33-26)22-16-32-35-17-19(15-31-27(22)35)18-6-8-25(23(28)14-18)34-12-10-30-11-13-34/h2-9,14-17,30H,1,10-13H2/q-1
InChIKeyCVUNMVDPAWSEFP-UHFFFAOYSA-N
XLogP2.08
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.88
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline?
The IUPAC name of 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline (CID 157036629) is 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline.
What is the SMILES notation for 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline?
The canonical SMILES for 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline is C=C[I-]c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)c(Cl)c5)cnc34)cccc2n1.
What is the InChIKey of 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline?
The InChIKey is CVUNMVDPAWSEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClIN6/c1-2-29-26-9-7-21-20(4-3-5-24(21)33-26)22-16-32-35-17-19(15-31-27(22)35)18-6-8-25(23(28)14-18)34-12-10-30-11-13-34/h2-9,14-17,30H,1,10-13H2/q-1.
What are the key properties of 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline?
5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline has a molecular weight of 593.88 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenyliodanuidylquinoline is sourced from PubChem (CID 157036629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).