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

C46H35N13O3 — CID 137245153

IUPAC3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3c[nH]nc3-c3cc(-c4ccccc4)cc(Nc4ncnc5[nH]nc(-c6cccc(C(N)=O)c6)c45)c3OC)c12
InChIInChI=1S/C46H35N13O3/c1-61-35-17-16-27(25-10-5-3-6-11-25)20-33(35)53-44-37-40(57-59-46(37)51-24-49-44)32-22-52-55-39(32)31-19-30(26-12-7-4-8-13-26)21-34(41(31)62-2)54-43-36-38(56-58-45(36)50-23-48-43)28-14-9-15-29(18-28)42(47)60/h3-24H,1-2H3,(H2,47,60)(H,52,55)(H2,48,50,54,56,58)(H2,49,51,53,57,59)
InChIKeyVMRBBQFFOASJOQ-UHFFFAOYSA-N
MW817.87 g/mol
LogP8.68
Rot. Bonds12

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

3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide (PubChem CID 137245153) has the molecular formula C46H35N13O3 and a molecular weight of 817.87 g/mol. Its IUPAC name is 3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide
PubChem CID137245153
Molecular FormulaC46H35N13O3
Molecular Weight817.87 g/mol
Exact Mass817.30
IUPAC Name3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3c[nH]nc3-c3cc(-c4ccccc4)cc(Nc4ncnc5[nH]nc(-c6cccc(C(N)=O)c6)c45)c3OC)c12
InChIInChI=1S/C46H35N13O3/c1-61-35-17-16-27(25-10-5-3-6-11-25)20-33(35)53-44-37-40(57-59-46(37)51-24-49-44)32-22-52-55-39(32)31-19-30(26-12-7-4-8-13-26)21-34(41(31)62-2)54-43-36-38(56-58-45(36)50-23-48-43)28-14-9-15-29(18-28)42(47)60/h3-24H,1-2H3,(H2,47,60)(H,52,55)(H2,48,50,54,56,58)(H2,49,51,53,57,59)
InChIKeyVMRBBQFFOASJOQ-UHFFFAOYSA-N
XLogP8.68
TPSA223.21 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500817.87
LogP ≤ 58.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Related Compounds

3-(2,3,4-trimethoxyphenyl)benzamide
CID 174562773
3-bromo-N-[5-(furan-2-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 121487957
fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 145388033
3-[3-(3-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-4-yl]benzamide
CID 71448678
3-(3-fluoro-4-methoxyphenyl)benzamide
CID 68818750
N-(2-methoxy-5-phenylphenyl)-1H-imidazole-2-carboxamide
CID 86010017
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
N-(2-amino-5-phenylphenyl)-4-[[(8-methoxyquinazolin-4-yl)amino]methyl]benzamide
CID 71471337
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
4-(2-methoxyanilino)quinazoline-7-carboxylic acid
CID 1414161
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
3-(4-chloro-1H-indazol-3-yl)benzamide
CID 118712907

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
The IUPAC name of 3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide (CID 137245153) is 3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for 3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide is COc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3c[nH]nc3-c3cc(-c4ccccc4)cc(Nc4ncnc5[nH]nc(-c6cccc(C(N)=O)c6)c45)c3OC)c12.
What is the InChIKey of 3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
The InChIKey is VMRBBQFFOASJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N13O3/c1-61-35-17-16-27(25-10-5-3-6-11-25)20-33(35)53-44-37-40(57-59-46(37)51-24-49-44)32-22-52-55-39(32)31-19-30(26-12-7-4-8-13-26)21-34(41(31)62-2)54-43-36-38(56-58-45(36)50-23-48-43)28-14-9-15-29(18-28)42(47)60/h3-24H,1-2H3,(H2,47,60)(H,52,55)(H2,48,50,54,56,58)(H2,49,51,53,57,59).
What are the key properties of 3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide?
3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide has a molecular weight of 817.87 g/mol, XLogP of 8.68, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 137245153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).