4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide

C42H35N11O3S2 — CID 145388036

About 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide

4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (PubChem CID 145388036) has the molecular formula C42H35N11O3S2 and a molecular weight of 805.95 g/mol. Its IUPAC name is 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
• PubChem CID: 145388036
• Molecular Formula: C42H35N11O3S2
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.24
• IUPAC Name: 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
• SMILES: COc1ccc(C(=O)N(C)C)cc1Nc1ncnc2[nH]nc(-c3cscc3-c3cc(-c4ccccc4)cc(N(C)c4ncnc5[nH]nc(-c6ccsc6)c45)c3OC)c12
• InChI: InChI=1S/C42H35N11O3S2/c1-52(2)42(54)24-11-12-32(55-4)30(16-24)47-38-33-36(49-50-39(33)44-21-43-38)29-20-58-19-28(29)27-15-26(23-9-7-6-8-10-23)17-31(37(27)56-5)53(3)41-34-35(25-13-14-57-18-25)48-51-40(34)45-22-46-41/h6-22H,1-5H3,(H,45,46,48,51)(H2,43,44,47,49,50)
• InChIKey: WWHPGNDEEZJKRW-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 162.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.95
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (CID 145388036) is 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1Nc1ncnc2[nH]nc(-c3cscc3-c3cc(-c4ccccc4)cc(N(C)c4ncnc5[nH]nc(-c6ccsc6)c45)c3OC)c12.

What is the InChIKey of 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?

The InChIKey is WWHPGNDEEZJKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N11O3S2/c1-52(2)42(54)24-11-12-32(55-4)30(16-24)47-38-33-36(49-50-39(33)44-21-43-38)29-20-58-19-28(29)27-15-26(23-9-7-6-8-10-23)17-31(37(27)56-5)53(3)41-34-35(25-13-14-57-18-25)48-51-40(34)45-22-46-41/h6-22H,1-5H3,(H,45,46,48,51)(H2,43,44,47,49,50).

What are the key properties of 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?

4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 805.95 g/mol, XLogP of 9.04, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 145388036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).