5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile

C36H33BrN10 — CID 157080130

IUPAC5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile
SMILESN#Cc1cc(-c2cnc3c(Br)cnn3c2)ccc1N1CCCCC1.N#Cc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1
InChIInChI=1S/C18H16BrN5.C18H17N5/c19-16-11-22-24-12-15(10-21-18(16)24)13-4-5-17(14(8-13)9-20)23-6-2-1-3-7-23;19-11-15-10-14(4-5-17(15)22-8-2-1-3-9-22)16-12-20-18-6-7-21-23(18)13-16/h4-5,8,10-12H,1-3,6-7H2;4-7,10,12-13H,1-3,8-9H2
InChIKeyADLCJTXLVWTWIF-UHFFFAOYSA-N
MW685.63 g/mol
LogP7.28
Rot. Bonds4

About 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile

5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile (PubChem CID 157080130) has the molecular formula C36H33BrN10 and a molecular weight of 685.63 g/mol. Its IUPAC name is 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile.

Molecular Properties

Compound Name5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile
PubChem CID157080130
Molecular FormulaC36H33BrN10
Molecular Weight685.63 g/mol
Exact Mass684.21
IUPAC Name5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile
SMILESN#Cc1cc(-c2cnc3c(Br)cnn3c2)ccc1N1CCCCC1.N#Cc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1
InChIInChI=1S/C18H16BrN5.C18H17N5/c19-16-11-22-24-12-15(10-21-18(16)24)13-4-5-17(14(8-13)9-20)23-6-2-1-3-7-23;19-11-15-10-14(4-5-17(15)22-8-2-1-3-9-22)16-12-20-18-6-7-21-23(18)13-16/h4-5,8,10-12H,1-3,6-7H2;4-7,10,12-13H,1-3,8-9H2
InChIKeyADLCJTXLVWTWIF-UHFFFAOYSA-N
XLogP7.28
TPSA114.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.63
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile with MolForge

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Related Compounds

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
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
3-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 3011474
1-Phenyl-4-[4-[phenyl(3-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011480
1-Phenyl-4-[4-[phenyl(4-pyridyl)methyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
CID 3011481
1-(2,4-Dimethylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine
CID 661231
3-Methyl-4-[4-(3-pyridin-2-ylpyrazol-1-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]benzonitrile
CID 44589331
N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 155533138
1-{1-[4-(6-phenyl-pyrazolo[1,5-a]pyrimidin-5-yl)-benzyl]-piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 68752707
5-[3-[Difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-3-carbonitrile
CID 72201829
5-[3-[Difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyridine-2-carbonitrile
CID 72201830

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile?
The IUPAC name of 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile (CID 157080130) is 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile.
What is the SMILES notation for 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile?
The canonical SMILES for 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile is N#Cc1cc(-c2cnc3c(Br)cnn3c2)ccc1N1CCCCC1.N#Cc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1.
What is the InChIKey of 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile?
The InChIKey is ADLCJTXLVWTWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5.C18H17N5/c19-16-11-22-24-12-15(10-21-18(16)24)13-4-5-17(14(8-13)9-20)23-6-2-1-3-7-23;19-11-15-10-14(4-5-17(15)22-8-2-1-3-9-22)16-12-20-18-6-7-21-23(18)13-16/h4-5,8,10-12H,1-3,6-7H2;4-7,10,12-13H,1-3,8-9H2.
What are the key properties of 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile?
5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile has a molecular weight of 685.63 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-piperidin-1-ylbenzonitrile;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile is sourced from PubChem (CID 157080130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).