2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol

C24H27F3N6O3 — CID 121335565

IUPAC2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol
SMILESOC(c1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1)C(F)(F)F
InChIInChI=1S/C24H27F3N6O3/c25-24(26,27)22(34)15-13-30-23(31-14-15)32-16-1-3-18(4-2-16)36-20-12-17(33-7-9-35-10-8-33)11-19-21(20)29-6-5-28-19/h5-6,11-14,16,18,22,34H,1-4,7-10H2,(H,30,31,32)
InChIKeyVWJFERNWHBTAHZ-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.65
Rot. Bonds6

About 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol

2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol (PubChem CID 121335565) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol
PubChem CID121335565
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol
SMILESOC(c1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1)C(F)(F)F
InChIInChI=1S/C24H27F3N6O3/c25-24(26,27)22(34)15-13-30-23(31-14-15)32-16-1-3-18(4-2-16)36-20-12-17(33-7-9-35-10-8-33)11-19-21(20)29-6-5-28-19/h5-6,11-14,16,18,22,34H,1-4,7-10H2,(H,30,31,32)
InChIKeyVWJFERNWHBTAHZ-UHFFFAOYSA-N
XLogP3.65
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol (CID 121335565) is 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol is OC(c1cnc(NC2CCC(Oc3cc(N4CCOCC4)cc4nccnc34)CC2)nc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol?
The InChIKey is VWJFERNWHBTAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c25-24(26,27)22(34)15-13-30-23(31-14-15)32-16-1-3-18(4-2-16)36-20-12-17(33-7-9-35-10-8-33)11-19-21(20)29-6-5-28-19/h5-6,11-14,16,18,22,34H,1-4,7-10H2,(H,30,31,32).
What are the key properties of 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol?
2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol has a molecular weight of 504.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]amino]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 121335565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).