3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H23BrN8O — CID 123846897

IUPAC3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1c(C2=CC(Br)CN=C2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H23BrN8O/c1-30-20(14-10-15(24)12-25-11-14)29-19-21(30)26-13-27-22(19)31-8-6-16(7-9-31)32-18-5-3-2-4-17(18)28-23(32)33/h2-5,10-11,13,15-16H,6-9,12H2,1H3,(H,28,33)
InChIKeyJOAJAUXSSGCFMS-UHFFFAOYSA-N
MW507.40 g/mol
LogP3.08
Rot. Bonds3

About 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 123846897) has the molecular formula C23H23BrN8O and a molecular weight of 507.40 g/mol. Its IUPAC name is 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID123846897
Molecular FormulaC23H23BrN8O
Molecular Weight507.40 g/mol
Exact Mass506.12
IUPAC Name3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCn1c(C2=CC(Br)CN=C2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21
InChIInChI=1S/C23H23BrN8O/c1-30-20(14-10-15(24)12-25-11-14)29-19-21(30)26-13-27-22(19)31-8-6-16(7-9-31)32-18-5-3-2-4-17(18)28-23(32)33/h2-5,10-11,13,15-16H,6-9,12H2,1H3,(H,28,33)
InChIKeyJOAJAUXSSGCFMS-UHFFFAOYSA-N
XLogP3.08
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 123846897) is 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is Cn1c(C2=CC(Br)CN=C2)nc2c(N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ncnc21.
What is the InChIKey of 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JOAJAUXSSGCFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN8O/c1-30-20(14-10-15(24)12-25-11-14)29-19-21(30)26-13-27-22(19)31-8-6-16(7-9-31)32-18-5-3-2-4-17(18)28-23(32)33/h2-5,10-11,13,15-16H,6-9,12H2,1H3,(H,28,33).
What are the key properties of 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 507.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[8-(3-bromo-2,3-dihydropyridin-5-yl)-9-methylpurin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 123846897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).