3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C27H33N5 — CID 155724782

IUPAC3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCCCC(CC)n1nc(-c2ccc(Cc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H33N5/c1-3-5-6-10-13-23(4-2)32-27-24(26(28)29-19-30-27)25(31-32)22-16-14-21(15-17-22)18-20-11-8-7-9-12-20/h7-9,11-12,14-17,19,23H,3-6,10,13,18H2,1-2H3,(H2,28,29,30)
InChIKeyCITBIZHVRZXFDR-UHFFFAOYSA-N
MW427.60 g/mol
LogP6.59
Rot. Bonds10

About 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155724782) has the molecular formula C27H33N5 and a molecular weight of 427.60 g/mol. Its IUPAC name is 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID155724782
Molecular FormulaC27H33N5
Molecular Weight427.60 g/mol
Exact Mass427.27
IUPAC Name3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCCCC(CC)n1nc(-c2ccc(Cc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H33N5/c1-3-5-6-10-13-23(4-2)32-27-24(26(28)29-19-30-27)25(31-32)22-16-14-21(15-17-22)18-20-11-8-7-9-12-20/h7-9,11-12,14-17,19,23H,3-6,10,13,18H2,1-2H3,(H2,28,29,30)
InChIKeyCITBIZHVRZXFDR-UHFFFAOYSA-N
XLogP6.59
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-1-[3-(4-benzylphenyl)-1-[(3S)-heptan-3-yl]-5-methylidenepyrazol-4-ylidene]ethanamine
CID 130446247
3-[4-(oxolan-3-yloxy)phenyl]-1-pentan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 123599657
1-(2-ethylphenyl)-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 86766176
3-benzyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 159423289
4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid
CID 67120081
2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide
CID 59465117
3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866636
N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 167297445
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696
3-(4-amino-3-fluorophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386252
N-[[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
CID 126717878
3-(4-phenoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 167362273

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 155724782) is 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is CCCCCCC(CC)n1nc(-c2ccc(Cc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CITBIZHVRZXFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5/c1-3-5-6-10-13-23(4-2)32-27-24(26(28)29-19-30-27)25(31-32)22-16-14-21(15-17-22)18-20-11-8-7-9-12-20/h7-9,11-12,14-17,19,23H,3-6,10,13,18H2,1-2H3,(H2,28,29,30).
What are the key properties of 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 427.60 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155724782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).