ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

C26H29N7O2 — CID 42669080

IUPACethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cccc(C)c3)c3c(N)n(Cc4ccccc4)nc3n2)CC1
InChIInChI=1S/C26H29N7O2/c1-3-35-26(34)32-14-12-31(13-15-32)25-28-22(20-11-7-8-18(2)16-20)21-23(27)33(30-24(21)29-25)17-19-9-5-4-6-10-19/h4-11,16H,3,12-15,17,27H2,1-2H3
InChIKeyOWERWMPYIBRZAI-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.71
Rot. Bonds5

About ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 42669080) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID42669080
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Nameethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3cccc(C)c3)c3c(N)n(Cc4ccccc4)nc3n2)CC1
InChIInChI=1S/C26H29N7O2/c1-3-35-26(34)32-14-12-31(13-15-32)25-28-22(20-11-7-8-18(2)16-20)21-23(27)33(30-24(21)29-25)17-19-9-5-4-6-10-19/h4-11,16H,3,12-15,17,27H2,1-2H3
InChIKeyOWERWMPYIBRZAI-UHFFFAOYSA-N
XLogP3.71
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42808169
2-benzyl-4-(3-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668786
2-benzyl-4-(3-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668799
2-benzyl-6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42808324
ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42667808
2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668790
ethyl 4-[3-amino-4-(4-methoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42667617
2-tert-butyl-4-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42669064
2-benzyl-4-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 46133539
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
2-benzyl-6-(4-benzylpiperidin-1-yl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667848
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 42669080) is ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc(-c3cccc(C)c3)c3c(N)n(Cc4ccccc4)nc3n2)CC1.
What is the InChIKey of ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is OWERWMPYIBRZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-3-35-26(34)32-14-12-31(13-15-32)25-28-22(20-11-7-8-18(2)16-20)21-23(27)33(30-24(21)29-25)17-19-9-5-4-6-10-19/h4-11,16H,3,12-15,17,27H2,1-2H3.
What are the key properties of ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 471.57 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-amino-2-benzyl-4-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 42669080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).