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

C23H28N6O2S — CID 90454083

IUPAC6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
SMILESCSc1cc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)ncn1
InChIInChI=1S/C23H28N6O2S/c1-32-22-14-21(26-15-27-22)28-16-2-4-18(5-3-16)31-20-13-17(29-8-10-30-11-9-29)12-19-23(20)25-7-6-24-19/h6-7,12-16,18H,2-5,8-11H2,1H3,(H,26,27,28)
InChIKeyLTKUXPDAJFARLK-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.78
Rot. Bonds6

About 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine

6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine (PubChem CID 90454083) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
PubChem CID90454083
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
SMILESCSc1cc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)ncn1
InChIInChI=1S/C23H28N6O2S/c1-32-22-14-21(26-15-27-22)28-16-2-4-18(5-3-16)31-20-13-17(29-8-10-30-11-9-29)12-19-23(20)25-7-6-24-19/h6-7,12-16,18H,2-5,8-11H2,1H3,(H,26,27,28)
InChIKeyLTKUXPDAJFARLK-UHFFFAOYSA-N
XLogP3.78
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
The IUPAC name of 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine (CID 90454083) is 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
The canonical SMILES for 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine is CSc1cc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)ncn1.
What is the InChIKey of 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
The InChIKey is LTKUXPDAJFARLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-32-22-14-21(26-15-27-22)28-16-2-4-18(5-3-16)31-20-13-17(29-8-10-30-11-9-29)12-19-23(20)25-7-6-24-19/h6-7,12-16,18H,2-5,8-11H2,1H3,(H,26,27,28).
What are the key properties of 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?
6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine has a molecular weight of 452.58 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 90454083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).