[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone

C22H21BrN6O2 — CID 21066137

IUPAC[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C22H21BrN6O2/c23-17-14-26-29-20(25-13-15-3-1-7-24-12-15)11-18(27-21(17)29)16-5-8-28(9-6-16)22(30)19-4-2-10-31-19/h1-4,7,10-12,14,16,25H,5-6,8-9,13H2
InChIKeyFEJAKLSWGAQZBF-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.11
Rot. Bonds5

About [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone

[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone (PubChem CID 21066137) has the molecular formula C22H21BrN6O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
PubChem CID21066137
Molecular FormulaC22H21BrN6O2
Molecular Weight481.35 g/mol
Exact Mass480.09
IUPAC Name[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C22H21BrN6O2/c23-17-14-26-29-20(25-13-15-3-1-7-24-12-15)11-18(27-21(17)29)16-5-8-28(9-6-16)22(30)19-4-2-10-31-19/h1-4,7,10-12,14,16,25H,5-6,8-9,13H2
InChIKeyFEJAKLSWGAQZBF-UHFFFAOYSA-N
XLogP4.11
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone (CID 21066137) is [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The InChIKey is FEJAKLSWGAQZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2/c23-17-14-26-29-20(25-13-15-3-1-7-24-12-15)11-18(27-21(17)29)16-5-8-28(9-6-16)22(30)19-4-2-10-31-19/h1-4,7,10-12,14,16,25H,5-6,8-9,13H2.
What are the key properties of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone has a molecular weight of 481.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 21066137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).