3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine

C42H35N15OS — CID 137245142

IUPAC3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3nn(C)cc3-c3cc(-c4ccsc4)cc(Nc4ncnc5[nH]nc(-c6cc[nH]n6)c45)c3N(C)C)c12
InChIInChI=1S/C42H35N15OS/c1-56(2)38-27(16-26(25-13-15-59-20-25)18-31(38)49-39-33-36(29-12-14-47-50-29)51-53-41(33)45-21-43-39)28-19-57(3)55-35(28)37-34-40(44-22-46-42(34)54-52-37)48-30-17-24(10-11-32(30)58-4)23-8-6-5-7-9-23/h5-22H,1-4H3,(H,47,50)(H2,43,45,49,51,53)(H2,44,46,48,52,54)
InChIKeyJJSYTDPXRRBQGY-UHFFFAOYSA-N
MW797.91 g/mol
LogP8.43
Rot. Bonds11

About 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine

3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine (PubChem CID 137245142) has the molecular formula C42H35N15OS and a molecular weight of 797.91 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine
PubChem CID137245142
Molecular FormulaC42H35N15OS
Molecular Weight797.91 g/mol
Exact Mass797.29
IUPAC Name3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3nn(C)cc3-c3cc(-c4ccsc4)cc(Nc4ncnc5[nH]nc(-c6cc[nH]n6)c45)c3N(C)C)c12
InChIInChI=1S/C42H35N15OS/c1-56(2)38-27(16-26(25-13-15-59-20-25)18-31(38)49-39-33-36(29-12-14-47-50-29)51-53-41(33)45-21-43-39)28-19-57(3)55-35(28)37-34-40(44-22-46-42(34)54-52-37)48-30-17-24(10-11-32(30)58-4)23-8-6-5-7-9-23/h5-22H,1-4H3,(H,47,50)(H2,43,45,49,51,53)(H2,44,46,48,52,54)
InChIKeyJJSYTDPXRRBQGY-UHFFFAOYSA-N
XLogP8.43
TPSA191.95 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.91
LogP ≤ 58.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine?
The IUPAC name of 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine (CID 137245142) is 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine.
What is the SMILES notation for 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine?
The canonical SMILES for 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine is COc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]nc(-c3nn(C)cc3-c3cc(-c4ccsc4)cc(Nc4ncnc5[nH]nc(-c6cc[nH]n6)c45)c3N(C)C)c12.
What is the InChIKey of 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine?
The InChIKey is JJSYTDPXRRBQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N15OS/c1-56(2)38-27(16-26(25-13-15-59-20-25)18-31(38)49-39-33-36(29-12-14-47-50-29)51-53-41(33)45-21-43-39)28-19-57(3)55-35(28)37-34-40(44-22-46-42(34)54-52-37)48-30-17-24(10-11-32(30)58-4)23-8-6-5-7-9-23/h5-22H,1-4H3,(H,47,50)(H2,43,45,49,51,53)(H2,44,46,48,52,54).
What are the key properties of 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine?
3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine has a molecular weight of 797.91 g/mol, XLogP of 8.43, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1-methylpyrazol-4-yl]-2-N,2-N-dimethyl-1-N-[3-(1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-5-thiophen-3-ylbenzene-1,2-diamine is sourced from PubChem (CID 137245142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).