1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone

C50H38N10O3 — CID 137245135

IUPAC1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3cccc(-c4cc(-c5ccccc5)cc(Nc5ncnc6[nH]nc(-c7cccc(C(C)=O)c7)c56)c4OC)c3)c12
InChIInChI=1S/C50H38N10O3/c1-29(61)32-16-10-18-35(22-32)44-43-48(52-28-54-50(43)60-57-44)56-40-26-37(31-14-8-5-9-15-31)24-38(46(40)63-3)34-17-11-19-36(23-34)45-42-47(51-27-53-49(42)59-58-45)55-39-25-33(20-21-41(39)62-2)30-12-6-4-7-13-30/h4-28H,1-3H3,(H2,51,53,55,58,59)(H2,52,54,56,57,60)
InChIKeyKFUDGJNJBJDQSD-UHFFFAOYSA-N
MW826.92 g/mol
LogP11.06
Rot. Bonds12

About 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone

1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone (PubChem CID 137245135) has the molecular formula C50H38N10O3 and a molecular weight of 826.92 g/mol. Its IUPAC name is 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone
PubChem CID137245135
Molecular FormulaC50H38N10O3
Molecular Weight826.92 g/mol
Exact Mass826.31
IUPAC Name1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3cccc(-c4cc(-c5ccccc5)cc(Nc5ncnc6[nH]nc(-c7cccc(C(C)=O)c7)c56)c4OC)c3)c12
InChIInChI=1S/C50H38N10O3/c1-29(61)32-16-10-18-35(22-32)44-43-48(52-28-54-50(43)60-57-44)56-40-26-37(31-14-8-5-9-15-31)24-38(46(40)63-3)34-17-11-19-36(23-34)45-42-47(51-27-53-49(42)59-58-45)55-39-25-33(20-21-41(39)62-2)30-12-6-4-7-13-30/h4-28H,1-3H3,(H2,51,53,55,58,59)(H2,52,54,56,57,60)
InChIKeyKFUDGJNJBJDQSD-UHFFFAOYSA-N
XLogP11.06
TPSA168.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.92
LogP ≤ 511.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone (CID 137245135) is 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone is COc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3cccc(-c4cc(-c5ccccc5)cc(Nc5ncnc6[nH]nc(-c7cccc(C(C)=O)c7)c56)c4OC)c3)c12.
What is the InChIKey of 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone?
The InChIKey is KFUDGJNJBJDQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N10O3/c1-29(61)32-16-10-18-35(22-32)44-43-48(52-28-54-50(43)60-57-44)56-40-26-37(31-14-8-5-9-15-31)24-38(46(40)63-3)34-17-11-19-36(23-34)45-42-47(51-27-53-49(42)59-58-45)55-39-25-33(20-21-41(39)62-2)30-12-6-4-7-13-30/h4-28H,1-3H3,(H2,51,53,55,58,59)(H2,52,54,56,57,60).
What are the key properties of 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone?
1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone has a molecular weight of 826.92 g/mol, XLogP of 11.06, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-methoxy-3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]phenyl]ethanone is sourced from PubChem (CID 137245135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).