3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

C26H20N6O2 — CID 67044753

IUPAC3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(Nc4cnccn4)[nH]c3c2)c1
InChIInChI=1S/C26H20N6O2/c1-16-5-4-6-18(13-16)32-24(33)19-7-2-3-8-20(19)26(32,34)17-9-10-21-22(14-17)30-25(29-21)31-23-15-27-11-12-28-23/h2-15,34H,1H3,(H2,28,29,30,31)
InChIKeyBCXUGDCIJSHCOD-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.26
Rot. Bonds4

About 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (PubChem CID 67044753) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
PubChem CID67044753
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Name3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(Nc4cnccn4)[nH]c3c2)c1
InChIInChI=1S/C26H20N6O2/c1-16-5-4-6-18(13-16)32-24(33)19-7-2-3-8-20(19)26(32,34)17-9-10-21-22(14-17)30-25(29-21)31-23-15-27-11-12-28-23/h2-15,34H,1H3,(H2,28,29,30,31)
InChIKeyBCXUGDCIJSHCOD-UHFFFAOYSA-N
XLogP4.26
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The IUPAC name of 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (CID 67044753) is 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is Cc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(Nc4cnccn4)[nH]c3c2)c1.
What is the InChIKey of 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The InChIKey is BCXUGDCIJSHCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2/c1-16-5-4-6-18(13-16)32-24(33)19-7-2-3-8-20(19)26(32,34)17-9-10-21-22(14-17)30-25(29-21)31-23-15-27-11-12-28-23/h2-15,34H,1H3,(H2,28,29,30,31).
What are the key properties of 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one has a molecular weight of 448.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is sourced from PubChem (CID 67044753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).