2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile

C27H23N7O2 — CID 89450049

IUPAC2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile
SMILESCOc1cc(OC)cc(N(Cc2cc(C#N)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H23N7O2/c1-33-16-19(14-31-33)27-15-30-25-5-4-21(11-26(25)32-27)34(17-20-8-18(13-28)6-7-29-20)22-9-23(35-2)12-24(10-22)36-3/h4-12,14-16H,17H2,1-3H3
InChIKeyIZOKXKMSDRSJLI-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.65
Rot. Bonds7

About 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile

2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile (PubChem CID 89450049) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile
PubChem CID89450049
Molecular FormulaC27H23N7O2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC Name2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile
SMILESCOc1cc(OC)cc(N(Cc2cc(C#N)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H23N7O2/c1-33-16-19(14-31-33)27-15-30-25-5-4-21(11-26(25)32-27)34(17-20-8-18(13-28)6-7-29-20)22-9-23(35-2)12-24(10-22)36-3/h4-12,14-16H,17H2,1-3H3
InChIKeyIZOKXKMSDRSJLI-UHFFFAOYSA-N
XLogP4.65
TPSA101.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile (CID 89450049) is 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile is COc1cc(OC)cc(N(Cc2cc(C#N)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile?
The InChIKey is IZOKXKMSDRSJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-33-16-19(14-31-33)27-15-30-25-5-4-21(11-26(25)32-27)34(17-20-8-18(13-28)6-7-29-20)22-9-23(35-2)12-24(10-22)36-3/h4-12,14-16H,17H2,1-3H3.
What are the key properties of 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile?
2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile has a molecular weight of 477.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]pyridine-4-carbonitrile is sourced from PubChem (CID 89450049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).