3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C41H32N16O2 — CID 137245136

IUPAC3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cnccn2)cc1Nc1ncnc2[nH]nc(-c3cc(-c4cc(OC)c(Nc5ncnc6[nH]nc(-c7n[nH]cc7C)c56)cc4-c4ccccc4)[nH]n3)c12
InChIInChI=1S/C41H32N16O2/c1-21-17-48-53-35(21)37-34-39(45-20-47-41(34)57-55-37)50-28-14-24(22-7-5-4-6-8-22)25(15-32(28)59-3)26-16-29(52-51-26)36-33-38(44-19-46-40(33)56-54-36)49-27-13-23(9-10-31(27)58-2)30-18-42-11-12-43-30/h4-20H,1-3H3,(H,48,53)(H,51,52)(H2,44,46,49,54,56)(H2,45,47,50,55,57)
InChIKeyYIJOHIMGPDZZLA-UHFFFAOYSA-N
MW780.82 g/mol
LogP7.40
Rot. Bonds11

About 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine

3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 137245136) has the molecular formula C41H32N16O2 and a molecular weight of 780.82 g/mol. Its IUPAC name is 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID137245136
Molecular FormulaC41H32N16O2
Molecular Weight780.82 g/mol
Exact Mass780.29
IUPAC Name3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2cnccn2)cc1Nc1ncnc2[nH]nc(-c3cc(-c4cc(OC)c(Nc5ncnc6[nH]nc(-c7n[nH]cc7C)c56)cc4-c4ccccc4)[nH]n3)c12
InChIInChI=1S/C41H32N16O2/c1-21-17-48-53-35(21)37-34-39(45-20-47-41(34)57-55-37)50-28-14-24(22-7-5-4-6-8-22)25(15-32(28)59-3)26-16-29(52-51-26)36-33-38(44-19-46-40(33)56-54-36)49-27-13-23(9-10-31(27)58-2)30-18-42-11-12-43-30/h4-20H,1-3H3,(H,48,53)(H,51,52)(H2,44,46,49,54,56)(H2,45,47,50,55,57)
InChIKeyYIJOHIMGPDZZLA-UHFFFAOYSA-N
XLogP7.40
TPSA234.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500780.82
LogP ≤ 57.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-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 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 137245136) is 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine is COc1ccc(-c2cnccn2)cc1Nc1ncnc2[nH]nc(-c3cc(-c4cc(OC)c(Nc5ncnc6[nH]nc(-c7n[nH]cc7C)c56)cc4-c4ccccc4)[nH]n3)c12.
What is the InChIKey of 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is YIJOHIMGPDZZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N16O2/c1-21-17-48-53-35(21)37-34-39(45-20-47-41(34)57-55-37)50-28-14-24(22-7-5-4-6-8-22)25(15-32(28)59-3)26-16-29(52-51-26)36-33-38(44-19-46-40(33)56-54-36)49-27-13-23(9-10-31(27)58-2)30-18-42-11-12-43-30/h4-20H,1-3H3,(H,48,53)(H,51,52)(H2,44,46,49,54,56)(H2,45,47,50,55,57).
What are the key properties of 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 780.82 g/mol, XLogP of 7.40, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-methoxy-4-[[3-(4-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-2-phenylphenyl]-1H-pyrazol-3-yl]-N-(2-methoxy-5-pyrazin-2-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137245136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).