N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C26H23F2N7O3 — CID 89450038

IUPACN-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1ccnc(CN(c2ccc3ncc(-c4cnn(C)c4)nc3c2)c2c(F)c(OC)cc(OC)c2F)n1
InChIInChI=1S/C26H23F2N7O3/c1-34-13-15(11-31-34)19-12-30-17-6-5-16(9-18(17)32-19)35(14-22-29-8-7-23(33-22)38-4)26-24(27)20(36-2)10-21(37-3)25(26)28/h5-13H,14H2,1-4H3
InChIKeyAUIAGMXDCGUJMI-UHFFFAOYSA-N
MW519.51 g/mol
LogP4.46
Rot. Bonds8

About N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 89450038) has the molecular formula C26H23F2N7O3 and a molecular weight of 519.51 g/mol. Its IUPAC name is N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

Compound NameN-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
PubChem CID89450038
Molecular FormulaC26H23F2N7O3
Molecular Weight519.51 g/mol
Exact Mass519.18
IUPAC NameN-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
SMILESCOc1ccnc(CN(c2ccc3ncc(-c4cnn(C)c4)nc3c2)c2c(F)c(OC)cc(OC)c2F)n1
InChIInChI=1S/C26H23F2N7O3/c1-34-13-15(11-31-34)19-12-30-17-6-5-16(9-18(17)32-19)35(14-22-29-8-7-23(33-22)38-4)26-24(27)20(36-2)10-21(37-3)25(26)28/h5-13H,14H2,1-4H3
InChIKeyAUIAGMXDCGUJMI-UHFFFAOYSA-N
XLogP4.46
TPSA100.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The IUPAC name of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 89450038) is N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.
What is the SMILES notation for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The canonical SMILES for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1ccnc(CN(c2ccc3ncc(-c4cnn(C)c4)nc3c2)c2c(F)c(OC)cc(OC)c2F)n1.
What is the InChIKey of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
The InChIKey is AUIAGMXDCGUJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O3/c1-34-13-15(11-31-34)19-12-30-17-6-5-16(9-18(17)32-19)35(14-22-29-8-7-23(33-22)38-4)26-24(27)20(36-2)10-21(37-3)25(26)28/h5-13H,14H2,1-4H3.
What are the key properties of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?
N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 519.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[(4-methoxypyrimidin-2-yl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 89450038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).