methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

C25H29BrN6O3 — CID 174241410

IUPACmethyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2CCCOC(C)Cn2c(N)nc3ccc(Br)cc32)c1
InChIInChI=1S/C25H29BrN6O3/c1-15-10-17(24(33)34-4)11-21(29-15)19-13-28-31(3)22(19)6-5-9-35-16(2)14-32-23-12-18(26)7-8-20(23)30-25(32)27/h7-8,10-13,16H,5-6,9,14H2,1-4H3,(H2,27,30)
InChIKeyJHFIDYZFTJLUAD-UHFFFAOYSA-N
MW541.45 g/mol
LogP4.31
Rot. Bonds9

About methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (PubChem CID 174241410) has the molecular formula C25H29BrN6O3 and a molecular weight of 541.45 g/mol. Its IUPAC name is methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
PubChem CID174241410
Molecular FormulaC25H29BrN6O3
Molecular Weight541.45 g/mol
Exact Mass540.15
IUPAC Namemethyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2CCCOC(C)Cn2c(N)nc3ccc(Br)cc32)c1
InChIInChI=1S/C25H29BrN6O3/c1-15-10-17(24(33)34-4)11-21(29-15)19-13-28-31(3)22(19)6-5-9-35-16(2)14-32-23-12-18(26)7-8-20(23)30-25(32)27/h7-8,10-13,16H,5-6,9,14H2,1-4H3,(H2,27,30)
InChIKeyJHFIDYZFTJLUAD-UHFFFAOYSA-N
XLogP4.31
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (CID 174241410) is methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(-c2cnn(C)c2CCCOC(C)Cn2c(N)nc3ccc(Br)cc32)c1.
What is the InChIKey of methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
The InChIKey is JHFIDYZFTJLUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN6O3/c1-15-10-17(24(33)34-4)11-21(29-15)19-13-28-31(3)22(19)6-5-9-35-16(2)14-32-23-12-18(26)7-8-20(23)30-25(32)27/h7-8,10-13,16H,5-6,9,14H2,1-4H3,(H2,27,30).
What are the key properties of methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?
methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate has a molecular weight of 541.45 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 174241410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).