6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine

C22H16F3N9O — CID 53477203

IUPAC6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)c3ccncc23)nc(N)n1
InChIInChI=1S/C22H16F3N9O/c23-22(24,25)11-2-1-3-12(8-11)29-21-32-19(33-34-21)14-4-5-16(15-10-28-7-6-13(14)15)35-18-9-17(26)30-20(27)31-18/h1-10H,(H4,26,27,30,31)(H2,29,32,33,34)
InChIKeyNYHKUFZTDFOIFN-UHFFFAOYSA-N
MW479.43 g/mol
LogP4.53
Rot. Bonds5

About 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine

6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine (PubChem CID 53477203) has the molecular formula C22H16F3N9O and a molecular weight of 479.43 g/mol. Its IUPAC name is 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine
PubChem CID53477203
Molecular FormulaC22H16F3N9O
Molecular Weight479.43 g/mol
Exact Mass479.14
IUPAC Name6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine
SMILESNc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)c3ccncc23)nc(N)n1
InChIInChI=1S/C22H16F3N9O/c23-22(24,25)11-2-1-3-12(8-11)29-21-32-19(33-34-21)14-4-5-16(15-10-28-7-6-13(14)15)35-18-9-17(26)30-20(27)31-18/h1-10H,(H4,26,27,30,31)(H2,29,32,33,34)
InChIKeyNYHKUFZTDFOIFN-UHFFFAOYSA-N
XLogP4.53
TPSA153.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine?
The IUPAC name of 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine (CID 53477203) is 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine.
What is the SMILES notation for 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine?
The canonical SMILES for 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine is Nc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)c3ccncc23)nc(N)n1.
What is the InChIKey of 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine?
The InChIKey is NYHKUFZTDFOIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N9O/c23-22(24,25)11-2-1-3-12(8-11)29-21-32-19(33-34-21)14-4-5-16(15-10-28-7-6-13(14)15)35-18-9-17(26)30-20(27)31-18/h1-10H,(H4,26,27,30,31)(H2,29,32,33,34).
What are the key properties of 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine?
6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine has a molecular weight of 479.43 g/mol, XLogP of 4.53, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine is sourced from PubChem (CID 53477203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).