4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol

C24H28N6O — CID 142715142

IUPAC4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol
SMILESCC(Nc1nc(NCCCCO)nc2c1cnn2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N6O/c1-18(20-12-6-3-7-13-20)27-22-21-16-26-30(17-19-10-4-2-5-11-19)23(21)29-24(28-22)25-14-8-9-15-31/h2-7,10-13,16,18,31H,8-9,14-15,17H2,1H3,(H2,25,27,28,29)
InChIKeyXMLFKYCKIVHHNM-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.23
Rot. Bonds10

About 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol

4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol (PubChem CID 142715142) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol
PubChem CID142715142
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol
SMILESCC(Nc1nc(NCCCCO)nc2c1cnn2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N6O/c1-18(20-12-6-3-7-13-20)27-22-21-16-26-30(17-19-10-4-2-5-11-19)23(21)29-24(28-22)25-14-8-9-15-31/h2-7,10-13,16,18,31H,8-9,14-15,17H2,1H3,(H2,25,27,28,29)
InChIKeyXMLFKYCKIVHHNM-UHFFFAOYSA-N
XLogP4.23
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol with MolForge

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Related Compounds

1-benzyl-6-methylsulfanyl-N-(1-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142715247
3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 46345420
3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 71030668
1-ethyl-N-(1-phenylethyl)pyrazolo[3,4-b]quinolin-4-amine
CID 19592226
6-butylsulfanyl-1-(2-chloro-2-phenylethyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 121316145
1-benzyl-4-(3-chloropropylsulfanyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 142715152
1-(2-chloro-2-phenylethyl)-N-[2-(3-chlorophenyl)ethyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 23656074
4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017111
2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 50795443
2-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 7708480
1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 158500786
3-N-(1-phenylethyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112949082

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol?
The IUPAC name of 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol (CID 142715142) is 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol is CC(Nc1nc(NCCCCO)nc2c1cnn2Cc1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol?
The InChIKey is XMLFKYCKIVHHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-18(20-12-6-3-7-13-20)27-22-21-16-26-30(17-19-10-4-2-5-11-19)23(21)29-24(28-22)25-14-8-9-15-31/h2-7,10-13,16,18,31H,8-9,14-15,17H2,1H3,(H2,25,27,28,29).
What are the key properties of 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol?
4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol has a molecular weight of 416.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzyl-4-(1-phenylethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]butan-1-ol is sourced from PubChem (CID 142715142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).