2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol

C21H21F3N6O4S — CID 59507499

IUPAC2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol
SMILESNc1cc(C(F)(F)F)c(-c2cc(-c3cncc(S(=O)(=O)CCO)c3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C21H21F3N6O4S/c22-21(23,24)16-8-19(25)27-12-15(16)18-9-17(28-20(29-18)30-1-4-34-5-2-30)13-7-14(11-26-10-13)35(32,33)6-3-31/h7-12,31H,1-6H2,(H2,25,27)
InChIKeyQAJUNTKCCXLHGW-UHFFFAOYSA-N
MW510.50 g/mol
LogP1.80
Rot. Bonds6

About 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol

2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol (PubChem CID 59507499) has the molecular formula C21H21F3N6O4S and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol.

Molecular Properties

Compound Name2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol
PubChem CID59507499
Molecular FormulaC21H21F3N6O4S
Molecular Weight510.50 g/mol
Exact Mass510.13
IUPAC Name2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol
SMILESNc1cc(C(F)(F)F)c(-c2cc(-c3cncc(S(=O)(=O)CCO)c3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C21H21F3N6O4S/c22-21(23,24)16-8-19(25)27-12-15(16)18-9-17(28-20(29-18)30-1-4-34-5-2-30)13-7-14(11-26-10-13)35(32,33)6-3-31/h7-12,31H,1-6H2,(H2,25,27)
InChIKeyQAJUNTKCCXLHGW-UHFFFAOYSA-N
XLogP1.80
TPSA144.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol?
The IUPAC name of 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol (CID 59507499) is 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol.
What is the SMILES notation for 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol?
The canonical SMILES for 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol is Nc1cc(C(F)(F)F)c(-c2cc(-c3cncc(S(=O)(=O)CCO)c3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol?
The InChIKey is QAJUNTKCCXLHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4S/c22-21(23,24)16-8-19(25)27-12-15(16)18-9-17(28-20(29-18)30-1-4-34-5-2-30)13-7-14(11-26-10-13)35(32,33)6-3-31/h7-12,31H,1-6H2,(H2,25,27).
What are the key properties of 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol?
2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol has a molecular weight of 510.50 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]-3-pyridinyl]sulfonyl]ethanol is sourced from PubChem (CID 59507499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).