1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol

C29H35ClN6O3 — CID 144708115

About 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 144708115) has the molecular formula C29H35ClN6O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 144708115
• Molecular Formula: C29H35ClN6O3
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.25
• IUPAC Name: 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cc(Cl)cc(-c2nc(C3=CN=C4C=CC=CC4N3)c(C)c(N(C)C3CCOCC3)n2)c1
• InChI: InChI=1S/C29H35ClN6O3/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/h4-7,12-14,16,21-22,25,31,33,37H,8-11,15,17H2,1-3H3
• InChIKey: RYDUIWMLHGORAC-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 104.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol (CID 144708115) is 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(C3=CN=C4C=CC=CC4N3)c(C)c(N(C)C3CCOCC3)n2)c1.

What is the InChIKey of 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is RYDUIWMLHGORAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O3/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/h4-7,12-14,16,21-22,25,31,33,37H,8-11,15,17H2,1-3H3.

What are the key properties of 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 551.09 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(1,8a-dihydroquinoxalin-2-yl)-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-chlorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 144708115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).