2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine

C22H18F6N6OS — CID 59705072

IUPAC2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine
SMILESCCCOc1nc(Nc2cc(CC)nc3nc(-c4ncsc4C(F)(F)F)ccc23)ncc1C(F)(F)F
InChIInChI=1S/C22H18F6N6OS/c1-3-7-35-19-13(21(23,24)25)9-29-20(34-19)33-15-8-11(4-2)31-18-12(15)5-6-14(32-18)16-17(22(26,27)28)36-10-30-16/h5-6,8-10H,3-4,7H2,1-2H3,(H,29,31,32,33,34)
InChIKeyIHVUVXDEZNGDLE-UHFFFAOYSA-N
MW528.48 g/mol
LogP6.68
Rot. Bonds7

About 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine

2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine (PubChem CID 59705072) has the molecular formula C22H18F6N6OS and a molecular weight of 528.48 g/mol. Its IUPAC name is 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine.

Molecular Properties

Compound Name2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine
PubChem CID59705072
Molecular FormulaC22H18F6N6OS
Molecular Weight528.48 g/mol
Exact Mass528.12
IUPAC Name2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine
SMILESCCCOc1nc(Nc2cc(CC)nc3nc(-c4ncsc4C(F)(F)F)ccc23)ncc1C(F)(F)F
InChIInChI=1S/C22H18F6N6OS/c1-3-7-35-19-13(21(23,24)25)9-29-20(34-19)33-15-8-11(4-2)31-18-12(15)5-6-14(32-18)16-17(22(26,27)28)36-10-30-16/h5-6,8-10H,3-4,7H2,1-2H3,(H,29,31,32,33,34)
InChIKeyIHVUVXDEZNGDLE-UHFFFAOYSA-N
XLogP6.68
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine?
The IUPAC name of 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine (CID 59705072) is 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine.
What is the SMILES notation for 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine?
The canonical SMILES for 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine is CCCOc1nc(Nc2cc(CC)nc3nc(-c4ncsc4C(F)(F)F)ccc23)ncc1C(F)(F)F.
What is the InChIKey of 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine?
The InChIKey is IHVUVXDEZNGDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6OS/c1-3-7-35-19-13(21(23,24)25)9-29-20(34-19)33-15-8-11(4-2)31-18-12(15)5-6-14(32-18)16-17(22(26,27)28)36-10-30-16/h5-6,8-10H,3-4,7H2,1-2H3,(H,29,31,32,33,34).
What are the key properties of 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine?
2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine has a molecular weight of 528.48 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine is sourced from PubChem (CID 59705072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).