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

C42H32N12O4 — CID 137245152

IUPACN-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2ccnn2C)cc1Nc1ncnc2[nH]nc(-c3occc3-c3cc(-c4ccoc4)cc(Nc4ncnc5[nH]nc(-c6ccccc6)c45)c3OC)c12
InChIInChI=1S/C42H32N12O4/c1-54-31(11-14-47-54)24-9-10-32(55-2)29(18-24)48-40-34-36(51-53-42(34)46-22-44-40)38-27(13-16-58-38)28-17-26(25-12-15-57-20-25)19-30(37(28)56-3)49-39-33-35(23-7-5-4-6-8-23)50-52-41(33)45-21-43-39/h4-22H,1-3H3,(H2,43,45,49,50,52)(H2,44,46,48,51,53)
InChIKeySSHTVRQHZVDPGA-UHFFFAOYSA-N
MW768.80 g/mol
LogP8.78
Rot. Bonds11

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

N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 137245152) has the molecular formula C42H32N12O4 and a molecular weight of 768.80 g/mol. Its IUPAC name is N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID137245152
Molecular FormulaC42H32N12O4
Molecular Weight768.80 g/mol
Exact Mass768.27
IUPAC NameN-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2ccnn2C)cc1Nc1ncnc2[nH]nc(-c3occc3-c3cc(-c4ccoc4)cc(Nc4ncnc5[nH]nc(-c6ccccc6)c45)c3OC)c12
InChIInChI=1S/C42H32N12O4/c1-54-31(11-14-47-54)24-9-10-32(55-2)29(18-24)48-40-34-36(51-53-42(34)46-22-44-40)38-27(13-16-58-38)28-17-26(25-12-15-57-20-25)19-30(37(28)56-3)49-39-33-35(23-7-5-4-6-8-23)50-52-41(33)45-21-43-39/h4-22H,1-3H3,(H2,43,45,49,50,52)(H2,44,46,48,51,53)
InChIKeySSHTVRQHZVDPGA-UHFFFAOYSA-N
XLogP8.78
TPSA195.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.80
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-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)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 137245152) is N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine is COc1ccc(-c2ccnn2C)cc1Nc1ncnc2[nH]nc(-c3occc3-c3cc(-c4ccoc4)cc(Nc4ncnc5[nH]nc(-c6ccccc6)c45)c3OC)c12.
What is the InChIKey of N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is SSHTVRQHZVDPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N12O4/c1-54-31(11-14-47-54)24-9-10-32(55-2)29(18-24)48-40-34-36(51-53-42(34)46-22-44-40)38-27(13-16-58-38)28-17-26(25-12-15-57-20-25)19-30(37(28)56-3)49-39-33-35(23-7-5-4-6-8-23)50-52-41(33)45-21-43-39/h4-22H,1-3H3,(H2,43,45,49,50,52)(H2,44,46,48,51,53).
What are the key properties of N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 768.80 g/mol, XLogP of 8.78, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(furan-3-yl)-2-methoxy-3-[2-[4-[2-methoxy-5-(2-methylpyrazol-3-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]furan-3-yl]phenyl]-3-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137245152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).