N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C39H28N12O5 — CID 137245157

IUPACN-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2ccoc2)cc1Nc1ncnc2[nH]nc(-c3occc3-c3cc(-c4ccoc4)cc(Nc4ncnc5[nH]nc(-c6cn[nH]c6)c45)c3OC)c12
InChIInChI=1S/C39H28N12O5/c1-52-29-4-3-20(21-5-8-54-16-21)12-27(29)46-37-31-33(49-51-39(31)43-19-41-37)35-25(7-10-56-35)26-11-23(22-6-9-55-17-22)13-28(34(26)53-2)47-36-30-32(24-14-44-45-15-24)48-50-38(30)42-18-40-36/h3-19H,1-2H3,(H,44,45)(H2,40,42,47,48,50)(H2,41,43,46,49,51)
InChIKeyKJPIXRJHWOSVBC-UHFFFAOYSA-N
MW744.73 g/mol
LogP8.36
Rot. Bonds11

About N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 137245157) has the molecular formula C39H28N12O5 and a molecular weight of 744.73 g/mol. Its IUPAC name is N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID137245157
Molecular FormulaC39H28N12O5
Molecular Weight744.73 g/mol
Exact Mass744.23
IUPAC NameN-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2ccoc2)cc1Nc1ncnc2[nH]nc(-c3occc3-c3cc(-c4ccoc4)cc(Nc4ncnc5[nH]nc(-c6cn[nH]c6)c45)c3OC)c12
InChIInChI=1S/C39H28N12O5/c1-52-29-4-3-20(21-5-8-54-16-21)12-27(29)46-37-31-33(49-51-39(31)43-19-41-37)35-25(7-10-56-35)26-11-23(22-6-9-55-17-22)13-28(34(26)53-2)47-36-30-32(24-14-44-45-15-24)48-50-38(30)42-18-40-36/h3-19H,1-2H3,(H,44,45)(H2,40,42,47,48,50)(H2,41,43,46,49,51)
InChIKeyKJPIXRJHWOSVBC-UHFFFAOYSA-N
XLogP8.36
TPSA219.54 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.73
LogP ≤ 58.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 137245157) is N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine is COc1ccc(-c2ccoc2)cc1Nc1ncnc2[nH]nc(-c3occc3-c3cc(-c4ccoc4)cc(Nc4ncnc5[nH]nc(-c6cn[nH]c6)c45)c3OC)c12.
What is the InChIKey of N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is KJPIXRJHWOSVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N12O5/c1-52-29-4-3-20(21-5-8-54-16-21)12-27(29)46-37-31-33(49-51-39(31)43-19-41-37)35-25(7-10-56-35)26-11-23(22-6-9-55-17-22)13-28(34(26)53-2)47-36-30-32(24-14-44-45-15-24)48-50-38(30)42-18-40-36/h3-19H,1-2H3,(H,44,45)(H2,40,42,47,48,50)(H2,41,43,46,49,51).
What are the key properties of N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 744.73 g/mol, XLogP of 8.36, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(furan-3-yl)-3-[2-[4-[5-(furan-3-yl)-2-methoxyanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]-2-methoxyphenyl]-3-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137245157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).