4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C25H20N8 — CID 155805890

IUPAC4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESc1ccc(CNc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c3cn[nH]c3n2)cc1
InChIInChI=1S/C25H20N8/c1-2-6-16(7-3-1)14-26-25-31-23(19-15-27-33-24(19)32-25)28-18-12-10-17(11-13-18)22-29-20-8-4-5-9-21(20)30-22/h1-13,15H,14H2,(H,29,30)(H3,26,27,28,31,32,33)
InChIKeyONYOROGKLOXZOU-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.25
Rot. Bonds6

About 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 155805890) has the molecular formula C25H20N8 and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID155805890
Molecular FormulaC25H20N8
Molecular Weight432.49 g/mol
Exact Mass432.18
IUPAC Name4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESc1ccc(CNc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c3cn[nH]c3n2)cc1
InChIInChI=1S/C25H20N8/c1-2-6-16(7-3-1)14-26-25-31-23(19-15-27-33-24(19)32-25)28-18-12-10-17(11-13-18)22-29-20-8-4-5-9-21(20)30-22/h1-13,15H,14H2,(H,29,30)(H3,26,27,28,31,32,33)
InChIKeyONYOROGKLOXZOU-UHFFFAOYSA-N
XLogP5.25
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 155805890) is 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is c1ccc(CNc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c3cn[nH]c3n2)cc1.
What is the InChIKey of 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is ONYOROGKLOXZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8/c1-2-6-16(7-3-1)14-26-25-31-23(19-15-27-33-24(19)32-25)28-18-12-10-17(11-13-18)22-29-20-8-4-5-9-21(20)30-22/h1-13,15H,14H2,(H,29,30)(H3,26,27,28,31,32,33).
What are the key properties of 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 432.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1H-benzimidazol-2-yl)phenyl]-6-N-benzyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155805890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).