1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C29H33ClN6O3 — CID 118881314

IUPAC1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3cnc4ccccc4n3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C29H33ClN6O3/c1-18-27(26-16-32-24-6-4-5-7-25(24)33-26)34-28(35-29(18)36(3)21-8-10-38-11-9-21)19-12-20(30)14-23(13-19)39-17-22(37)15-31-2/h4-7,12-14,16,21-22,31,37H,8-11,15,17H2,1-3H3
InChIKeyRUUUKBKJYUIBEU-UHFFFAOYSA-N
MW549.08 g/mol
LogP4.29
Rot. Bonds9

About 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881314) has the molecular formula C29H33ClN6O3 and a molecular weight of 549.08 g/mol. Its IUPAC name is 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881314
Molecular FormulaC29H33ClN6O3
Molecular Weight549.08 g/mol
Exact Mass548.23
IUPAC Name1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3cnc4ccccc4n3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C29H33ClN6O3/c1-18-27(26-16-32-24-6-4-5-7-25(24)33-26)34-28(35-29(18)36(3)21-8-10-38-11-9-21)19-12-20(30)14-23(13-19)39-17-22(37)15-31-2/h4-7,12-14,16,21-22,31,37H,8-11,15,17H2,1-3H3
InChIKeyRUUUKBKJYUIBEU-UHFFFAOYSA-N
XLogP4.29
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881314) is 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3cnc4ccccc4n3)c(C)c(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is RUUUKBKJYUIBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O3/c1-18-27(26-16-32-24-6-4-5-7-25(24)33-26)34-28(35-29(18)36(3)21-8-10-38-11-9-21)19-12-20(30)14-23(13-19)39-17-22(37)15-31-2/h4-7,12-14,16,21-22,31,37H,8-11,15,17H2,1-3H3.
What are the key properties of 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 549.08 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[5-methyl-4-[methyl(oxan-4-yl)amino]-6-quinoxalin-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).