3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C43H38BrCl2N9 — CID 159942443

IUPAC3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESClc1cc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)ccc1N1CCCCC1.Clc1cc(-c2cnc3c(Br)cnn3c2)ccc1N1CCCCC1
InChIInChI=1S/C26H22ClN5.C17H16BrClN4/c27-23-14-18(8-9-25(23)31-12-4-1-5-13-31)19-15-29-26-22(16-30-32(26)17-19)20-10-11-28-24-7-3-2-6-21(20)24;18-14-10-21-23-11-13(9-20-17(14)23)12-4-5-16(15(19)8-12)22-6-2-1-3-7-22/h2-3,6-11,14-17H,1,4-5,12-13H2;4-5,8-11H,1-3,6-7H2
InChIKeyOBAZDMIACGLPDJ-UHFFFAOYSA-N
MW831.65 g/mol
LogP11.06
Rot. Bonds5

About 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 159942443) has the molecular formula C43H38BrCl2N9 and a molecular weight of 831.65 g/mol. Its IUPAC name is 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID159942443
Molecular FormulaC43H38BrCl2N9
Molecular Weight831.65 g/mol
Exact Mass829.18
IUPAC Name3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESClc1cc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)ccc1N1CCCCC1.Clc1cc(-c2cnc3c(Br)cnn3c2)ccc1N1CCCCC1
InChIInChI=1S/C26H22ClN5.C17H16BrClN4/c27-23-14-18(8-9-25(23)31-12-4-1-5-13-31)19-15-29-26-22(16-30-32(26)17-19)20-10-11-28-24-7-3-2-6-21(20)24;18-14-10-21-23-11-13(9-20-17(14)23)12-4-5-16(15(19)8-12)22-6-2-1-3-7-22/h2-3,6-11,14-17H,1,4-5,12-13H2;4-5,8-11H,1-3,6-7H2
InChIKeyOBAZDMIACGLPDJ-UHFFFAOYSA-N
XLogP11.06
TPSA79.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.65
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-Chloro-4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223299
6-Chloro-7-fluoro-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464144
2-Chloro-4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 86275249
5-[6-(3-Chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117603068
4-[6-(3-Chloro-4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117603078
7-Chloro-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464385
2,7-Dichloro-12-methyl-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 44445970
2,5-Dichloro-12-methyl-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 44445971
6-Chloro-5-fluoro-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464386
6-Chloro-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464398
2-Chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,11(15),12,16-octaene
CID 71593636
2,5-Dichloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 71593658

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 159942443) is 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is Clc1cc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)ccc1N1CCCCC1.Clc1cc(-c2cnc3c(Br)cnn3c2)ccc1N1CCCCC1.
What is the InChIKey of 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is OBAZDMIACGLPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5.C17H16BrClN4/c27-23-14-18(8-9-25(23)31-12-4-1-5-13-31)19-15-29-26-22(16-30-32(26)17-19)20-10-11-28-24-7-3-2-6-21(20)24;18-14-10-21-23-11-13(9-20-17(14)23)12-4-5-16(15(19)8-12)22-6-2-1-3-7-22/h2-3,6-11,14-17H,1,4-5,12-13H2;4-5,8-11H,1-3,6-7H2.
What are the key properties of 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 831.65 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 159942443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).