2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile

C22H20BrN9 — CID 21065635

IUPAC2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C22H20BrN9/c23-18-15-28-32-19(27-14-16-3-1-5-25-13-16)11-20(29-22(18)32)30-7-9-31(10-8-30)21-17(12-24)4-2-6-26-21/h1-6,11,13,15,27H,7-10,14H2
InChIKeyCVTBQWQQFDQWBV-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 21065635) has the molecular formula C22H20BrN9 and a molecular weight of 490.37 g/mol. Its IUPAC name is 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID21065635
Molecular FormulaC22H20BrN9
Molecular Weight490.37 g/mol
Exact Mass489.10
IUPAC Name2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C22H20BrN9/c23-18-15-28-32-19(27-14-16-3-1-5-25-13-16)11-20(29-22(18)32)30-7-9-31(10-8-30)21-17(12-24)4-2-6-26-21/h1-6,11,13,15,27H,7-10,14H2
InChIKeyCVTBQWQQFDQWBV-UHFFFAOYSA-N
XLogP3.09
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89365469
3-bromo-5-(3-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090567
3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067166
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
3-bromo-5-(2-bromophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066638
ethanol;3-ethyl-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145499610
5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067044
3-bromo-5-tert-butylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067175
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090670
3-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]benzonitrile
CID 21065781

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 21065635) is 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is CVTBQWQQFDQWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN9/c23-18-15-28-32-19(27-14-16-3-1-5-25-13-16)11-20(29-22(18)32)30-7-9-31(10-8-30)21-17(12-24)4-2-6-26-21/h1-6,11,13,15,27H,7-10,14H2.
What are the key properties of 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 490.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 21065635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).