3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

C29H33FN8O3 — CID 11699703

IUPAC3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESC[C@H](c1ccc(F)cc1)N1CCN(c2cc(Oc3cccc4[nH]c(=O)c(N)nc34)nc(NC[C@H]3CCCO3)n2)CC1
InChIInChI=1S/C29H33FN8O3/c1-18(19-7-9-20(30)10-8-19)37-11-13-38(14-12-37)24-16-25(35-29(34-24)32-17-21-4-3-15-40-21)41-23-6-2-5-22-26(23)36-27(31)28(39)33-22/h2,5-10,16,18,21H,3-4,11-15,17H2,1H3,(H2,31,36)(H,33,39)(H,32,34,35)/t18-,21-/m1/s1
InChIKeyQJJPMMGDYNBEAA-WIYYLYMNSA-N
MW560.63 g/mol
LogP3.70
Rot. Bonds8

About 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one

3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (PubChem CID 11699703) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
PubChem CID11699703
Molecular FormulaC29H33FN8O3
Molecular Weight560.63 g/mol
Exact Mass560.27
IUPAC Name3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one
SMILESC[C@H](c1ccc(F)cc1)N1CCN(c2cc(Oc3cccc4[nH]c(=O)c(N)nc34)nc(NC[C@H]3CCCO3)n2)CC1
InChIInChI=1S/C29H33FN8O3/c1-18(19-7-9-20(30)10-8-19)37-11-13-38(14-12-37)24-16-25(35-29(34-24)32-17-21-4-3-15-40-21)41-23-6-2-5-22-26(23)36-27(31)28(39)33-22/h2,5-10,16,18,21H,3-4,11-15,17H2,1H3,(H2,31,36)(H,33,39)(H,32,34,35)/t18-,21-/m1/s1
InChIKeyQJJPMMGDYNBEAA-WIYYLYMNSA-N
XLogP3.70
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The IUPAC name of 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one (CID 11699703) is 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one.
What is the SMILES notation for 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The canonical SMILES for 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is C[C@H](c1ccc(F)cc1)N1CCN(c2cc(Oc3cccc4[nH]c(=O)c(N)nc34)nc(NC[C@H]3CCCO3)n2)CC1.
What is the InChIKey of 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
The InChIKey is QJJPMMGDYNBEAA-WIYYLYMNSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-18(19-7-9-20(30)10-8-19)37-11-13-38(14-12-37)24-16-25(35-29(34-24)32-17-21-4-3-15-40-21)41-23-6-2-5-22-26(23)36-27(31)28(39)33-22/h2,5-10,16,18,21H,3-4,11-15,17H2,1H3,(H2,31,36)(H,33,39)(H,32,34,35)/t18-,21-/m1/s1.
What are the key properties of 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one?
3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one has a molecular weight of 560.63 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[6-[4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-4-yl]oxy-1H-quinoxalin-2-one is sourced from PubChem (CID 11699703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).