4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine

C25H32N6O2S — CID 90454138

IUPAC4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine
SMILESCSc1nc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc(C)c1C
InChIInChI=1S/C25H32N6O2S/c1-16-17(2)28-25(30-24(16)34-3)29-18-4-6-20(7-5-18)33-22-15-19(31-10-12-32-13-11-31)14-21-23(22)27-9-8-26-21/h8-9,14-15,18,20H,4-7,10-13H2,1-3H3,(H,28,29,30)
InChIKeyQJJIDEDIINMIBU-UHFFFAOYSA-N
MW480.64 g/mol
LogP4.40
Rot. Bonds6

About 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine

4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine (PubChem CID 90454138) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine
PubChem CID90454138
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine
SMILESCSc1nc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc(C)c1C
InChIInChI=1S/C25H32N6O2S/c1-16-17(2)28-25(30-24(16)34-3)29-18-4-6-20(7-5-18)33-22-15-19(31-10-12-32-13-11-31)14-21-23(22)27-9-8-26-21/h8-9,14-15,18,20H,4-7,10-13H2,1-3H3,(H,28,29,30)
InChIKeyQJJIDEDIINMIBU-UHFFFAOYSA-N
XLogP4.40
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine?
The IUPAC name of 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine (CID 90454138) is 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine?
The canonical SMILES for 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine is CSc1nc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc(C)c1C.
What is the InChIKey of 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine?
The InChIKey is QJJIDEDIINMIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-16-17(2)28-25(30-24(16)34-3)29-18-4-6-20(7-5-18)33-22-15-19(31-10-12-32-13-11-31)14-21-23(22)27-9-8-26-21/h8-9,14-15,18,20H,4-7,10-13H2,1-3H3,(H,28,29,30).
What are the key properties of 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine?
4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine has a molecular weight of 480.64 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-methylsulfanyl-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 90454138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).