4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C21H17F6N7OS — CID 59705107

IUPAC4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cc(COC)nc3nc(-c4ncsc4C(F)(F)F)ccc23)ncc1C(F)(F)F
InChIInChI=1S/C21H17F6N7OS/c1-3-28-18-12(20(22,23)24)7-29-19(34-18)33-14-6-10(8-35-2)31-17-11(14)4-5-13(32-17)15-16(21(25,26)27)36-9-30-15/h4-7,9H,3,8H2,1-2H3,(H2,28,29,31,32,33,34)
InChIKeyOLEUCIJUMOBXMC-UHFFFAOYSA-N
MW529.47 g/mol
LogP5.90
Rot. Bonds7

About 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 59705107) has the molecular formula C21H17F6N7OS and a molecular weight of 529.47 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID59705107
Molecular FormulaC21H17F6N7OS
Molecular Weight529.47 g/mol
Exact Mass529.11
IUPAC Name4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cc(COC)nc3nc(-c4ncsc4C(F)(F)F)ccc23)ncc1C(F)(F)F
InChIInChI=1S/C21H17F6N7OS/c1-3-28-18-12(20(22,23)24)7-29-19(34-18)33-14-6-10(8-35-2)31-17-11(14)4-5-13(32-17)15-16(21(25,26)27)36-9-30-15/h4-7,9H,3,8H2,1-2H3,(H2,28,29,31,32,33,34)
InChIKeyOLEUCIJUMOBXMC-UHFFFAOYSA-N
XLogP5.90
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 59705107) is 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cc(COC)nc3nc(-c4ncsc4C(F)(F)F)ccc23)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OLEUCIJUMOBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N7OS/c1-3-28-18-12(20(22,23)24)7-29-19(34-18)33-14-6-10(8-35-2)31-17-11(14)4-5-13(32-17)15-16(21(25,26)27)36-9-30-15/h4-7,9H,3,8H2,1-2H3,(H2,28,29,31,32,33,34).
What are the key properties of 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 529.47 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[2-(methoxymethyl)-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59705107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).