3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C41H31N11O4S2 — CID 137245154

IUPAC3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc(C)n2)cc1Nc1ncnc2[nH]nc(-c3occc3-c3cc(-c4sccc4C)cc(Nc4ncnc5[nH]nc(-c6ccco6)c45)c3OC)c12
InChIInChI=1S/C41H31N11O4S2/c1-20-10-13-57-37(20)23-14-25(35(54-4)27(16-23)48-38-31-33(30-6-5-11-55-30)49-51-40(31)44-18-42-38)24-9-12-56-36(24)34-32-39(43-19-45-41(32)52-50-34)47-26-15-22(7-8-29(26)53-3)28-17-58-21(2)46-28/h5-19H,1-4H3,(H2,42,44,48,49,51)(H2,43,45,47,50,52)
InChIKeyMFNBFUXFBQCDLL-UHFFFAOYSA-N
MW805.91 g/mol
LogP10.18
Rot. Bonds11

About 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 137245154) has the molecular formula C41H31N11O4S2 and a molecular weight of 805.91 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID137245154
Molecular FormulaC41H31N11O4S2
Molecular Weight805.91 g/mol
Exact Mass805.20
IUPAC Name3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2csc(C)n2)cc1Nc1ncnc2[nH]nc(-c3occc3-c3cc(-c4sccc4C)cc(Nc4ncnc5[nH]nc(-c6ccco6)c45)c3OC)c12
InChIInChI=1S/C41H31N11O4S2/c1-20-10-13-57-37(20)23-14-25(35(54-4)27(16-23)48-38-31-33(30-6-5-11-55-30)49-51-40(31)44-18-42-38)24-9-12-56-36(24)34-32-39(43-19-45-41(32)52-50-34)47-26-15-22(7-8-29(26)53-3)28-17-58-21(2)46-28/h5-19H,1-4H3,(H2,42,44,48,49,51)(H2,43,45,47,50,52)
InChIKeyMFNBFUXFBQCDLL-UHFFFAOYSA-N
XLogP10.18
TPSA190.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.91
LogP ≤ 510.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 137245154) is 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is COc1ccc(-c2csc(C)n2)cc1Nc1ncnc2[nH]nc(-c3occc3-c3cc(-c4sccc4C)cc(Nc4ncnc5[nH]nc(-c6ccco6)c45)c3OC)c12.
What is the InChIKey of 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is MFNBFUXFBQCDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N11O4S2/c1-20-10-13-57-37(20)23-14-25(35(54-4)27(16-23)48-38-31-33(30-6-5-11-55-30)49-51-40(31)44-18-42-38)24-9-12-56-36(24)34-32-39(43-19-45-41(32)52-50-34)47-26-15-22(7-8-29(26)53-3)28-17-58-21(2)46-28/h5-19H,1-4H3,(H2,42,44,48,49,51)(H2,43,45,47,50,52).
What are the key properties of 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 805.91 g/mol, XLogP of 10.18, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[2-methoxy-3-[2-[4-[2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-5-(3-methylthiophen-2-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137245154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).