3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C22H22BrN7 — CID 21067166

IUPAC3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(N3CCCCC3c3cccnc3)nc12
InChIInChI=1S/C22H22BrN7/c23-18-15-27-30-20(26-13-16-5-3-8-24-12-16)11-21(28-22(18)30)29-10-2-1-7-19(29)17-6-4-9-25-14-17/h3-6,8-9,11-12,14-15,19,26H,1-2,7,10,13H2
InChIKeyJXIJSJBBLOCCIE-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.63
Rot. Bonds5

About 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067166) has the molecular formula C22H22BrN7 and a molecular weight of 464.37 g/mol. Its IUPAC name is 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067166
Molecular FormulaC22H22BrN7
Molecular Weight464.37 g/mol
Exact Mass463.11
IUPAC Name3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(N3CCCCC3c3cccnc3)nc12
InChIInChI=1S/C22H22BrN7/c23-18-15-27-30-20(26-13-16-5-3-8-24-12-16)11-21(28-22(18)30)29-10-2-1-7-19(29)17-6-4-9-25-14-17/h3-6,8-9,11-12,14-15,19,26H,1-2,7,10,13H2
InChIKeyJXIJSJBBLOCCIE-UHFFFAOYSA-N
XLogP4.63
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;pyridine
CID 143440446
3-bromo-5-(3-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090567
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
3-bromo-5-(2-methylidenecyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89023521
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 11154670
2-[(1S)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol
CID 58781382
CID 71148289
CID 71148289
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
3-bromo-5-[1-(oxan-4-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067161
CID 163608231
CID 163608231

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067166) is 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(N3CCCCC3c3cccnc3)nc12.
What is the InChIKey of 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JXIJSJBBLOCCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN7/c23-18-15-27-30-20(26-13-16-5-3-8-24-12-16)11-21(28-22(18)30)29-10-2-1-7-19(29)17-6-4-9-25-14-17/h3-6,8-9,11-12,14-15,19,26H,1-2,7,10,13H2.
What are the key properties of 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 464.37 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).