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

C25H21ClN6 — CID 86275249

IUPAC2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESClc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C25H21ClN6/c26-24-13-21(20-3-1-2-4-23(20)30-24)22-15-29-32-16-18(14-28-25(22)32)17-5-7-19(8-6-17)31-11-9-27-10-12-31/h1-8,13-16,27H,9-12H2
InChIKeyXYIZJZFZXCURDK-UHFFFAOYSA-N
MW440.94 g/mol
LogP4.67
Rot. Bonds3

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

2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 86275249) has the molecular formula C25H21ClN6 and a molecular weight of 440.94 g/mol. Its IUPAC name is 2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID86275249
Molecular FormulaC25H21ClN6
Molecular Weight440.94 g/mol
Exact Mass440.15
IUPAC Name2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESClc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C25H21ClN6/c26-24-13-21(20-3-1-2-4-23(20)30-24)22-15-29-32-16-18(14-28-25(22)32)17-5-7-19(8-6-17)31-11-9-27-10-12-31/h1-8,13-16,27H,9-12H2
InChIKeyXYIZJZFZXCURDK-UHFFFAOYSA-N
XLogP4.67
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N6,N6-dimethyl-N4-[1-(phenylmethyl)-5-indazolyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 6603857
PF-04254644
CID 24871823
Ldn-212854
CID 60182388
Bms-279700
CID 9844320
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
Benzo[c]-2,6-naphthyridin-5-amine, N-(2-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)-
CID 44222958
B-Raf inhibitor 1
CID 44223999
4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
CID 60182389
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
1-[(4-Chlorophenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine
CID 1542103
N-(4-chlorophenyl)-4-(pyrimidin-4-ylmethyl)phthalazin-1-amine
CID 6326418
4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 86275249) is 2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is Clc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1.
What is the InChIKey of 2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is XYIZJZFZXCURDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6/c26-24-13-21(20-3-1-2-4-23(20)30-24)22-15-29-32-16-18(14-28-25(22)32)17-5-7-19(8-6-17)31-11-9-27-10-12-31/h1-8,13-16,27H,9-12H2.
What are the key properties of 2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 440.94 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 86275249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).