2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine

C25H27N5O — CID 58612163

IUPAC2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine
SMILESCOCCN(C)Cc1ccc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccn2)cc1
InChIInChI=1S/C25H27N5O/c1-18-5-4-6-23(28-18)25-22(16-27-29-25)21-11-12-26-24(15-21)20-9-7-19(8-10-20)17-30(2)13-14-31-3/h4-12,15-16H,13-14,17H2,1-3H3,(H,27,29)
InChIKeyMELQUSBAUHBETM-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.59
Rot. Bonds8

About 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine

2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine (PubChem CID 58612163) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine
PubChem CID58612163
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine
SMILESCOCCN(C)Cc1ccc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccn2)cc1
InChIInChI=1S/C25H27N5O/c1-18-5-4-6-23(28-18)25-22(16-27-29-25)21-11-12-26-24(15-21)20-9-7-19(8-10-20)17-30(2)13-14-31-3/h4-12,15-16H,13-14,17H2,1-3H3,(H,27,29)
InChIKeyMELQUSBAUHBETM-UHFFFAOYSA-N
XLogP4.59
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine (CID 58612163) is 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine is COCCN(C)Cc1ccc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccn2)cc1.
What is the InChIKey of 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine?
The InChIKey is MELQUSBAUHBETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-18-5-4-6-23(28-18)25-22(16-27-29-25)21-11-12-26-24(15-21)20-9-7-19(8-10-20)17-30(2)13-14-31-3/h4-12,15-16H,13-14,17H2,1-3H3,(H,27,29).
What are the key properties of 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine?
2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine has a molecular weight of 413.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-methyl-N-[[4-[4-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-2-pyridinyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 58612163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).