[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone

C26H23BrFN5O2 — CID 67541404

IUPAC[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone
SMILESO=C(c1cnc2c(Br)cnn2c1NCc1ccccc1)N1CCC2(CC1)COc1cc(F)ccc12
InChIInChI=1S/C26H23BrFN5O2/c27-21-15-31-33-23(29-13-17-4-2-1-3-5-17)19(14-30-24(21)33)25(34)32-10-8-26(9-11-32)16-35-22-12-18(28)6-7-20(22)26/h1-7,12,14-15,29H,8-11,13,16H2
InChIKeyJLFZILBOGQILCN-UHFFFAOYSA-N
MW536.41 g/mol
LogP4.81
Rot. Bonds4

About [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone

[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone (PubChem CID 67541404) has the molecular formula C26H23BrFN5O2 and a molecular weight of 536.41 g/mol. Its IUPAC name is [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone
PubChem CID67541404
Molecular FormulaC26H23BrFN5O2
Molecular Weight536.41 g/mol
Exact Mass535.10
IUPAC Name[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone
SMILESO=C(c1cnc2c(Br)cnn2c1NCc1ccccc1)N1CCC2(CC1)COc1cc(F)ccc12
InChIInChI=1S/C26H23BrFN5O2/c27-21-15-31-33-23(29-13-17-4-2-1-3-5-17)19(14-30-24(21)33)25(34)32-10-8-26(9-11-32)16-35-22-12-18(28)6-7-20(22)26/h1-7,12,14-15,29H,8-11,13,16H2
InChIKeyJLFZILBOGQILCN-UHFFFAOYSA-N
XLogP4.81
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone with MolForge

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Related Compounds

7-(benzylamino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67541071
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 67539977
ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67540771
ethyl 7-(2-fluoro-5-methylanilino)-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67541055
7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540823
N-ethylsulfonyl-6-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67539456
7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540087
4-(benzylamino)-3-methyl-5-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyridine-2-sulfonamide
CID 118412394
N-ethylsulfonyl-7-(2-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541203
[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
CID 67540868
N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide
CID 67539991
N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
CID 90312638

Frequently Asked Questions

What is the IUPAC name of [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone (CID 67541404) is [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone is O=C(c1cnc2c(Br)cnn2c1NCc1ccccc1)N1CCC2(CC1)COc1cc(F)ccc12.
What is the InChIKey of [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone?
The InChIKey is JLFZILBOGQILCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN5O2/c27-21-15-31-33-23(29-13-17-4-2-1-3-5-17)19(14-30-24(21)33)25(34)32-10-8-26(9-11-32)16-35-22-12-18(28)6-7-20(22)26/h1-7,12,14-15,29H,8-11,13,16H2.
What are the key properties of [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone?
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone has a molecular weight of 536.41 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 67541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).