7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C25H22IN8- — CID 163291613

IUPAC7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESC=C[I-]c1ccc2c(-c3cnn4cc(-c5cnc(N6CCNCC6)nc5)cnc34)ccnc2c1
InChIInChI=1S/C25H22IN8/c1-2-26-19-3-4-21-20(5-6-28-23(21)11-19)22-15-32-34-16-18(14-29-24(22)34)17-12-30-25(31-13-17)33-9-7-27-8-10-33/h2-6,11-16,27H,1,7-10H2/q-1
InChIKeyUTOHTWNPZKASSB-UHFFFAOYSA-N
MW561.41 g/mol
LogP0.21
Rot. Bonds5

About 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 163291613) has the molecular formula C25H22IN8- and a molecular weight of 561.41 g/mol. Its IUPAC name is 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID163291613
Molecular FormulaC25H22IN8-
Molecular Weight561.41 g/mol
Exact Mass561.10
IUPAC Name7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESC=C[I-]c1ccc2c(-c3cnn4cc(-c5cnc(N6CCNCC6)nc5)cnc34)ccnc2c1
InChIInChI=1S/C25H22IN8/c1-2-26-19-3-4-21-20(5-6-28-23(21)11-19)22-15-32-34-16-18(14-29-24(22)34)17-12-30-25(31-13-17)33-9-7-27-8-10-33/h2-6,11-16,27H,1,7-10H2/q-1
InChIKeyUTOHTWNPZKASSB-UHFFFAOYSA-N
XLogP0.21
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.41
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 163291613) is 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is C=C[I-]c1ccc2c(-c3cnn4cc(-c5cnc(N6CCNCC6)nc5)cnc34)ccnc2c1.
What is the InChIKey of 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is UTOHTWNPZKASSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22IN8/c1-2-26-19-3-4-21-20(5-6-28-23(21)11-19)22-15-32-34-16-18(14-29-24(22)34)17-12-30-25(31-13-17)33-9-7-27-8-10-33/h2-6,11-16,27H,1,7-10H2/q-1.
What are the key properties of 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 561.41 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyliodanuidyl-4-[6-(2-piperazin-1-ylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 163291613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).