7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one

C19H19FN6OSe — CID 168931892

IUPAC7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one
SMILESCN1CCN(c2cc3nc(-c4c(N)c5[se]ccc5[nH]c4=O)[nH]c3cc2F)CC1
InChIInChI=1S/C19H19FN6OSe/c1-25-3-5-26(6-4-25)14-9-13-12(8-10(14)20)22-18(23-13)15-16(21)17-11(2-7-28-17)24-19(15)27/h2,7-9H,3-6H2,1H3,(H,22,23)(H3,21,24,27)
InChIKeyOIAUCWWSFRYLPF-UHFFFAOYSA-N
MW445.36 g/mol
LogP1.60
Rot. Bonds2

About 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one

7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one (PubChem CID 168931892) has the molecular formula C19H19FN6OSe and a molecular weight of 445.36 g/mol. Its IUPAC name is 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one
PubChem CID168931892
Molecular FormulaC19H19FN6OSe
Molecular Weight445.36 g/mol
Exact Mass446.08
IUPAC Name7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one
SMILESCN1CCN(c2cc3nc(-c4c(N)c5[se]ccc5[nH]c4=O)[nH]c3cc2F)CC1
InChIInChI=1S/C19H19FN6OSe/c1-25-3-5-26(6-4-25)14-9-13-12(8-10(14)20)22-18(23-13)15-16(21)17-11(2-7-28-17)24-19(15)27/h2,7-9H,3-6H2,1H3,(H,22,23)(H3,21,24,27)
InChIKeyOIAUCWWSFRYLPF-UHFFFAOYSA-N
XLogP1.60
TPSA94.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one?
The IUPAC name of 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one (CID 168931892) is 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one is CN1CCN(c2cc3nc(-c4c(N)c5[se]ccc5[nH]c4=O)[nH]c3cc2F)CC1.
What is the InChIKey of 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one?
The InChIKey is OIAUCWWSFRYLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6OSe/c1-25-3-5-26(6-4-25)14-9-13-12(8-10(14)20)22-18(23-13)15-16(21)17-11(2-7-28-17)24-19(15)27/h2,7-9H,3-6H2,1H3,(H,22,23)(H3,21,24,27).
What are the key properties of 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one?
7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one has a molecular weight of 445.36 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[6-fluoro-5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-selenopheno[3,2-b]pyridin-5-one is sourced from PubChem (CID 168931892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).