6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C27H25N5 — CID 155806080

IUPAC6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCc1ccc(-c2ccc(-n3nc(C)c4c(N)nc(Cc5ccccc5)nc43)cc2)cc1
InChIInChI=1S/C27H25N5/c1-3-19-9-11-21(12-10-19)22-13-15-23(16-14-22)32-27-25(18(2)31-32)26(28)29-24(30-27)17-20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3,(H2,28,29,30)
InChIKeyTXCBHFQWALPCTP-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.53
Rot. Bonds5

About 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 155806080) has the molecular formula C27H25N5 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID155806080
Molecular FormulaC27H25N5
Molecular Weight419.53 g/mol
Exact Mass419.21
IUPAC Name6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCc1ccc(-c2ccc(-n3nc(C)c4c(N)nc(Cc5ccccc5)nc43)cc2)cc1
InChIInChI=1S/C27H25N5/c1-3-19-9-11-21(12-10-19)22-13-15-23(16-14-22)32-27-25(18(2)31-32)26(28)29-24(30-27)17-20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3,(H2,28,29,30)
InChIKeyTXCBHFQWALPCTP-UHFFFAOYSA-N
XLogP5.53
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 155806080) is 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is CCc1ccc(-c2ccc(-n3nc(C)c4c(N)nc(Cc5ccccc5)nc43)cc2)cc1.
What is the InChIKey of 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is TXCBHFQWALPCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5/c1-3-19-9-11-21(12-10-19)22-13-15-23(16-14-22)32-27-25(18(2)31-32)26(28)29-24(30-27)17-20-7-5-4-6-8-20/h4-16H,3,17H2,1-2H3,(H2,28,29,30).
What are the key properties of 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 419.53 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-[4-(4-ethylphenyl)phenyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 155806080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).