3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C22H22BrN7O — CID 89365469

IUPAC3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(c1ccco1)N1CCN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C22H22BrN7O/c1-16(19-5-3-11-31-19)28-7-9-29(10-8-28)21-12-20(25-14-17-4-2-6-24-13-17)30-22(27-21)18(23)15-26-30/h2-6,11-13,15,25H,1,7-10,14H2
InChIKeyZMMXRYJMHOZWDR-UHFFFAOYSA-N
MW480.37 g/mol
LogP3.88
Rot. Bonds6

About 3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 89365469) has the molecular formula C22H22BrN7O and a molecular weight of 480.37 g/mol. Its IUPAC name is 3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID89365469
Molecular FormulaC22H22BrN7O
Molecular Weight480.37 g/mol
Exact Mass479.11
IUPAC Name3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(c1ccco1)N1CCN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C22H22BrN7O/c1-16(19-5-3-11-31-19)28-7-9-29(10-8-28)21-12-20(25-14-17-4-2-6-24-13-17)30-22(27-21)18(23)15-26-30/h2-6,11-13,15,25H,1,7-10,14H2
InChIKeyZMMXRYJMHOZWDR-UHFFFAOYSA-N
XLogP3.88
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
2-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 21065635
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-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
CID 157262286
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
(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one;ethane
CID 143441684
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
3-bromo-5-tert-butylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067175
2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylpropan-1-ol
CID 11292240

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 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) is 3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C=C(c1ccco1)N1CCN(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZMMXRYJMHOZWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN7O/c1-16(19-5-3-11-31-19)28-7-9-29(10-8-28)21-12-20(25-14-17-4-2-6-24-13-17)30-22(27-21)18(23)15-26-30/h2-6,11-13,15,25H,1,7-10,14H2.
What are the key properties of 3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 480.37 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 89365469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).