[3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C24H22BrClN6O — CID 67540320

IUPAC[3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1Nc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cnc2c(Br)cnn12
InChIInChI=1S/C24H22BrClN6O/c1-16-6-2-4-8-20(16)29-22-17(14-27-23-18(25)15-28-32(22)23)24(33)31-12-10-30(11-13-31)21-9-5-3-7-19(21)26/h2-9,14-15,29H,10-13H2,1H3
InChIKeyKAEHKKFISPMZSQ-UHFFFAOYSA-N
MW525.84 g/mol
LogP5.16
Rot. Bonds4

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

[3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 67540320) has the molecular formula C24H22BrClN6O and a molecular weight of 525.84 g/mol. Its IUPAC name is [3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID67540320
Molecular FormulaC24H22BrClN6O
Molecular Weight525.84 g/mol
Exact Mass524.07
IUPAC Name[3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1Nc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cnc2c(Br)cnn12
InChIInChI=1S/C24H22BrClN6O/c1-16-6-2-4-8-20(16)29-22-17(14-27-23-18(25)15-28-32(22)23)24(33)31-12-10-30(11-13-31)21-9-5-3-7-19(21)26/h2-9,14-15,29H,10-13H2,1H3
InChIKeyKAEHKKFISPMZSQ-UHFFFAOYSA-N
XLogP5.16
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.84
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 67539977
[3-bromo-7-(2-chloro-3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
CID 67540868
7-(2-methylanilino)-6-[4-(3-methyl-2H-1,3-oxazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540840
[4-(2-chlorophenyl)piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 51309762
[4-(2-bromophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 113079338
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
7-(2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541359
methyl N-[7-(2-chloroanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcarbamate
CID 71178953
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(2-fluoroanilino)-3-pyridinyl]methanone
CID 134008458
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
N-ethylsulfonyl-7-(2-methylanilino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541203
[4-(2-chlorophenyl)piperazin-1-yl]-[6-(2-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 46559622

Frequently Asked Questions

What is the IUPAC name of [3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 67540320) is [3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is Cc1ccccc1Nc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cnc2c(Br)cnn12.
What is the InChIKey of [3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is KAEHKKFISPMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN6O/c1-16-6-2-4-8-20(16)29-22-17(14-27-23-18(25)15-28-32(22)23)24(33)31-12-10-30(11-13-31)21-9-5-3-7-19(21)26/h2-9,14-15,29H,10-13H2,1H3.
What are the key properties of [3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 525.84 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67540320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).