3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline

C46H44BrN7 — CID 157315041

IUPAC3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
SMILESBrc1cnn2cc(-c3ccc(C4CCCCC4)cc3)cnc12.Cc1cc(-c2cnn3cc(-c4ccc(C5CCCCC5)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C28H26N4.C18H18BrN3/c1-19-15-25(24-9-5-6-10-27(24)31-19)26-17-30-32-18-23(16-29-28(26)32)22-13-11-21(12-14-22)20-7-3-2-4-8-20;19-17-11-21-22-12-16(10-20-18(17)22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h5-6,9-18,20H,2-4,7-8H2,1H3;6-13H,1-5H2
InChIKeyBDMLJKUQAJWMQQ-UHFFFAOYSA-N
MW774.81 g/mol
LogP12.17
Rot. Bonds5

About 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline

3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline (PubChem CID 157315041) has the molecular formula C46H44BrN7 and a molecular weight of 774.81 g/mol. Its IUPAC name is 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline.

Molecular Properties

Compound Name3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
PubChem CID157315041
Molecular FormulaC46H44BrN7
Molecular Weight774.81 g/mol
Exact Mass773.28
IUPAC Name3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
SMILESBrc1cnn2cc(-c3ccc(C4CCCCC4)cc3)cnc12.Cc1cc(-c2cnn3cc(-c4ccc(C5CCCCC5)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C28H26N4.C18H18BrN3/c1-19-15-25(24-9-5-6-10-27(24)31-19)26-17-30-32-18-23(16-29-28(26)32)22-13-11-21(12-14-22)20-7-3-2-4-8-20;19-17-11-21-22-12-16(10-20-18(17)22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h5-6,9-18,20H,2-4,7-8H2,1H3;6-13H,1-5H2
InChIKeyBDMLJKUQAJWMQQ-UHFFFAOYSA-N
XLogP12.17
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.81
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
PF-04254644
CID 24871823
Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
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-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
7-{4-[(4-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}piperidin-1-yl)methyl]phenyl}-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11556452
6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline
CID 44206063
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
(R)-2-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11538251

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
The IUPAC name of 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline (CID 157315041) is 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline.
What is the SMILES notation for 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
The canonical SMILES for 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline is Brc1cnn2cc(-c3ccc(C4CCCCC4)cc3)cnc12.Cc1cc(-c2cnn3cc(-c4ccc(C5CCCCC5)cc4)cnc23)c2ccccc2n1.
What is the InChIKey of 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
The InChIKey is BDMLJKUQAJWMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4.C18H18BrN3/c1-19-15-25(24-9-5-6-10-27(24)31-19)26-17-30-32-18-23(16-29-28(26)32)22-13-11-21(12-14-22)20-7-3-2-4-8-20;19-17-11-21-22-12-16(10-20-18(17)22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h5-6,9-18,20H,2-4,7-8H2,1H3;6-13H,1-5H2.
What are the key properties of 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline has a molecular weight of 774.81 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(4-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline is sourced from PubChem (CID 157315041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).