6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine

C21H30FN7O4S — CID 58039555

IUPAC6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccc(F)c(N3CCOCC3)c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C21H30FN7O4S/c1-3-33-21-26-19(23-15-6-8-29(9-7-15)34(2,30)31)25-20(27-21)24-16-4-5-17(22)18(14-16)28-10-12-32-13-11-28/h4-5,14-15H,3,6-13H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyHRRYZABPTKIPRP-UHFFFAOYSA-N
MW495.58 g/mol
LogP1.83
Rot. Bonds8

About 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine

6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 58039555) has the molecular formula C21H30FN7O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID58039555
Molecular FormulaC21H30FN7O4S
Molecular Weight495.58 g/mol
Exact Mass495.21
IUPAC Name6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1nc(Nc2ccc(F)c(N3CCOCC3)c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C21H30FN7O4S/c1-3-33-21-26-19(23-15-6-8-29(9-7-15)34(2,30)31)25-20(27-21)24-16-4-5-17(22)18(14-16)28-10-12-32-13-11-28/h4-5,14-15H,3,6-13H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyHRRYZABPTKIPRP-UHFFFAOYSA-N
XLogP1.83
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine (CID 58039555) is 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine is CCOc1nc(Nc2ccc(F)c(N3CCOCC3)c2)nc(NC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HRRYZABPTKIPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O4S/c1-3-33-21-26-19(23-15-6-8-29(9-7-15)34(2,30)31)25-20(27-21)24-16-4-5-17(22)18(14-16)28-10-12-32-13-11-28/h4-5,14-15H,3,6-13H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 495.58 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-N-(4-fluoro-3-morpholin-4-ylphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58039555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).