[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C24H22BrClN6O — CID 67539977

IUPAC[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc2c(Br)cnn2c1NCc1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C24H22BrClN6O/c25-19-16-29-32-22(27-14-17-6-2-1-3-7-17)18(15-28-23(19)32)24(33)31-12-10-30(11-13-31)21-9-5-4-8-20(21)26/h1-9,15-16,27H,10-14H2
InChIKeySEVCHNFYHAIKSG-UHFFFAOYSA-N
MW525.84 g/mol
LogP4.72
Rot. Bonds5

About [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 67539977) has the molecular formula C24H22BrClN6O and a molecular weight of 525.84 g/mol. Its IUPAC name is [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID67539977
Molecular FormulaC24H22BrClN6O
Molecular Weight525.84 g/mol
Exact Mass524.07
IUPAC Name[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cnc2c(Br)cnn2c1NCc1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C24H22BrClN6O/c25-19-16-29-32-22(27-14-17-6-2-1-3-7-17)18(15-28-23(19)32)24(33)31-12-10-30(11-13-31)21-9-5-4-8-20(21)26/h1-9,15-16,27H,10-14H2
InChIKeySEVCHNFYHAIKSG-UHFFFAOYSA-N
XLogP4.72
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.84
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 67540320
N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
CID 90312638
7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540087
7-(benzylamino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67541071
[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
7-(benzylamino)-6-[4-(2-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540592
7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541337
[2-(benzylamino)pyrimidin-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 109255410
[4-(2-chlorophenyl)piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 51309762
[4-(2-chlorophenyl)piperazin-1-yl]-[7-(methoxymethyl)-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 3403374
(1-benzyl-3-phenylmethoxypyrazol-4-yl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 16925613

Frequently Asked Questions

What is the IUPAC name of [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 67539977) is [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is O=C(c1cnc2c(Br)cnn2c1NCc1ccccc1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is SEVCHNFYHAIKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN6O/c25-19-16-29-32-22(27-14-17-6-2-1-3-7-17)18(15-28-23(19)32)24(33)31-12-10-30(11-13-31)21-9-5-4-8-20(21)26/h1-9,15-16,27H,10-14H2.
What are the key properties of [7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 525.84 g/mol, XLogP of 4.72, 5 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]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67539977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).