1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine

C27H28N6O3 — CID 118009835

IUPAC1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine
SMILESCOc1ccc(COc2ccc(C(C)n3c(N)nc4cc(-c5cnn(C)c5)ccc43)cc2OC)cn1
InChIInChI=1S/C27H28N6O3/c1-17(33-23-8-6-20(11-22(23)31-27(33)28)21-14-30-32(2)15-21)19-7-9-24(25(12-19)34-3)36-16-18-5-10-26(35-4)29-13-18/h5-15,17H,16H2,1-4H3,(H2,28,31)
InChIKeyCOGWCSCPIYIKOV-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.62
Rot. Bonds8

About 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine

1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine (PubChem CID 118009835) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine
PubChem CID118009835
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine
SMILESCOc1ccc(COc2ccc(C(C)n3c(N)nc4cc(-c5cnn(C)c5)ccc43)cc2OC)cn1
InChIInChI=1S/C27H28N6O3/c1-17(33-23-8-6-20(11-22(23)31-27(33)28)21-14-30-32(2)15-21)19-7-9-24(25(12-19)34-3)36-16-18-5-10-26(35-4)29-13-18/h5-15,17H,16H2,1-4H3,(H2,28,31)
InChIKeyCOGWCSCPIYIKOV-UHFFFAOYSA-N
XLogP4.62
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine?
The IUPAC name of 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine (CID 118009835) is 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine.
What is the SMILES notation for 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine?
The canonical SMILES for 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine is COc1ccc(COc2ccc(C(C)n3c(N)nc4cc(-c5cnn(C)c5)ccc43)cc2OC)cn1.
What is the InChIKey of 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine?
The InChIKey is COGWCSCPIYIKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-17(33-23-8-6-20(11-22(23)31-27(33)28)21-14-30-32(2)15-21)19-7-9-24(25(12-19)34-3)36-16-18-5-10-26(35-4)29-13-18/h5-15,17H,16H2,1-4H3,(H2,28,31).
What are the key properties of 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine?
1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine has a molecular weight of 484.56 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-2-amine is sourced from PubChem (CID 118009835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).