1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one

C24H33N7O — CID 167297547

IUPAC1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CCCCCn2nc(-c3ccc(C)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H33N7O/c1-3-20(32)30-15-13-29(14-16-30)11-5-4-6-12-31-24-21(23(25)26-17-27-24)22(28-31)19-9-7-18(2)8-10-19/h7-10,17H,3-6,11-16H2,1-2H3,(H2,25,26,27)
InChIKeyZCLJKEHGSPBFDO-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.11
Rot. Bonds8

About 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one

1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one (PubChem CID 167297547) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
PubChem CID167297547
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CCCCCn2nc(-c3ccc(C)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H33N7O/c1-3-20(32)30-15-13-29(14-16-30)11-5-4-6-12-31-24-21(23(25)26-17-27-24)22(28-31)19-9-7-18(2)8-10-19/h7-10,17H,3-6,11-16H2,1-2H3,(H2,25,26,27)
InChIKeyZCLJKEHGSPBFDO-UHFFFAOYSA-N
XLogP3.11
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
CID 167297546
1-[4-[5-[4-amino-3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166627588
3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
CID 66991555
3-(3,5-dimethoxyphenyl)-1-[5-[4-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]piperazin-1-yl]pentyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167125645
3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866636
3-(4-methylphenyl)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 145124778
3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633694
2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone
CID 135334476
N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 166824392
N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118291
3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175361011
tert-butyl 4-(3-piperazin-1-ylpropyl)piperazine-1-carboxylate;1-cyclohexyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 177157739

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one (CID 167297547) is 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(CCCCCn2nc(-c3ccc(C)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one?
The InChIKey is ZCLJKEHGSPBFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-3-20(32)30-15-13-29(14-16-30)11-5-4-6-12-31-24-21(23(25)26-17-27-24)22(28-31)19-9-7-18(2)8-10-19/h7-10,17H,3-6,11-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one?
1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one has a molecular weight of 435.58 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 167297547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).