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

C22H21BrN6O2 — CID 21065886

IUPAC[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C22H21BrN6O2/c23-17-13-26-29-20(25-12-15-4-1-7-24-11-15)10-18(27-21(17)29)16-5-2-8-28(14-16)22(30)19-6-3-9-31-19/h1,3-4,6-7,9-11,13,16,25H,2,5,8,12,14H2
InChIKeyWGHNOIHIIJIBNP-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.11
Rot. Bonds5

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

[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone (PubChem CID 21065886) has the molecular formula C22H21BrN6O2 and a molecular weight of 481.35 g/mol. Its IUPAC name is [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
PubChem CID21065886
Molecular FormulaC22H21BrN6O2
Molecular Weight481.35 g/mol
Exact Mass480.09
IUPAC Name[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C22H21BrN6O2/c23-17-13-26-29-20(25-12-15-4-1-7-24-11-15)10-18(27-21(17)29)16-5-2-8-28(14-16)22(30)19-6-3-9-31-19/h1,3-4,6-7,9-11,13,16,25H,2,5,8,12,14H2
InChIKeyWGHNOIHIIJIBNP-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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Related Compounds

1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea;hydrochloride
CID 9887858
5-[[(4-Pyridyl)-amino]carbonyl]amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine
CID 9887859
8-(Furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10203891
2-(Furan-2-yl)-7-[3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 10216903
1-[4-[3-[5-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 10311130
1-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-p-tolylurea
CID 10905184
1-[4-(Furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methylphenyl)urea
CID 10938608
5-Amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56943869
N-[1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]furan-2-carboxamide
CID 938552
N-(2-Furylmethyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 220776
7-(Difluoromethyl)-3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 2169042
4-(8-((4-(4-(tert-Butyl)piperazin-1-yl)phenyl)amino)-[1,2,4]triazolo[1,5-a]pyrazin-5-yl)furan-2-carboxamide
CID 57589985

Frequently Asked Questions

What is the IUPAC name of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone (CID 21065886) is [3-[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 [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
The InChIKey is WGHNOIHIIJIBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O2/c23-17-13-26-29-20(25-12-15-4-1-7-24-11-15)10-18(27-21(17)29)16-5-2-8-28(14-16)22(30)19-6-3-9-31-19/h1,3-4,6-7,9-11,13,16,25H,2,5,8,12,14H2.
What are the key properties of [3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(furan-2-yl)methanone?
[3-[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 [3-[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 21065886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).