5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine

C23H27FN6O2S — CID 90454086

IUPAC5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
SMILESCSc1ncc(F)c(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)n1
InChIInChI=1S/C23H27FN6O2S/c1-33-23-27-14-18(24)22(29-23)28-15-2-4-17(5-3-15)32-20-13-16(30-8-10-31-11-9-30)12-19-21(20)26-7-6-25-19/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,27,28,29)
InChIKeyOWNUXJADSMYYMW-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.92
Rot. Bonds6

About 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine

5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine (PubChem CID 90454086) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
PubChem CID90454086
Molecular FormulaC23H27FN6O2S
Molecular Weight470.57 g/mol
Exact Mass470.19
IUPAC Name5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
SMILESCSc1ncc(F)c(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)n1
InChIInChI=1S/C23H27FN6O2S/c1-33-23-27-14-18(24)22(29-23)28-15-2-4-17(5-3-15)32-20-13-16(30-8-10-31-11-9-30)12-19-21(20)26-7-6-25-19/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,27,28,29)
InChIKeyOWNUXJADSMYYMW-UHFFFAOYSA-N
XLogP3.92
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine (CID 90454086) is 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine is CSc1ncc(F)c(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)n1.
What is the InChIKey of 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
The InChIKey is OWNUXJADSMYYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-33-23-27-14-18(24)22(29-23)28-15-2-4-17(5-3-15)32-20-13-16(30-8-10-31-11-9-30)12-19-21(20)26-7-6-25-19/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,27,28,29).
What are the key properties of 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine has a molecular weight of 470.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 90454086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).