2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C23H22BrN7O — CID 172639970

IUPAC2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(CNc1ccc(Br)cc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C23H22BrN7O/c24-17-6-8-18(9-7-17)25-15-21(32)29-10-12-30(13-11-29)22-20-14-28-31(23(20)27-16-26-22)19-4-2-1-3-5-19/h1-9,14,16,25H,10-13,15H2
InChIKeyKRKVUSHFPSJFBH-UHFFFAOYSA-N
MW492.38 g/mol
LogP3.34
Rot. Bonds5

About 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 172639970) has the molecular formula C23H22BrN7O and a molecular weight of 492.38 g/mol. Its IUPAC name is 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID172639970
Molecular FormulaC23H22BrN7O
Molecular Weight492.38 g/mol
Exact Mass491.11
IUPAC Name2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESO=C(CNc1ccc(Br)cc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C23H22BrN7O/c24-17-6-8-18(9-7-17)25-15-21(32)29-10-12-30(13-11-29)22-20-14-28-31(23(20)27-16-26-22)19-4-2-1-3-5-19/h1-9,14,16,25H,10-13,15H2
InChIKeyKRKVUSHFPSJFBH-UHFFFAOYSA-N
XLogP3.34
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749560
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
2-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
CID 950348
4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
1-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 7188740
1-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1050412
1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 82192144
N-cyclopropyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 127616498
1-(4-methoxyphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 1301905
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 42671817

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 172639970) is 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is O=C(CNc1ccc(Br)cc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is KRKVUSHFPSJFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN7O/c24-17-6-8-18(9-7-17)25-15-21(32)29-10-12-30(13-11-29)22-20-14-28-31(23(20)27-16-26-22)19-4-2-1-3-5-19/h1-9,14,16,25H,10-13,15H2.
What are the key properties of 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 492.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-1-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 172639970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).