5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one

C21H21F3N10O2S — CID 56944354

IUPAC5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3nc(C(F)(F)F)cs3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C21H21F3N10O2S/c1-30-14-16(28-18(25)34-17(14)27-15(29-34)12-3-2-10-36-12)33(20(30)35)9-6-31-4-7-32(8-5-31)19-26-13(11-37-19)21(22,23)24/h2-3,10-11H,4-9H2,1H3,(H2,25,28)
InChIKeyYOXUINAHBUOBMU-UHFFFAOYSA-N
MW534.53 g/mol
LogP1.92
Rot. Bonds5

About 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56944354) has the molecular formula C21H21F3N10O2S and a molecular weight of 534.53 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56944354
Molecular FormulaC21H21F3N10O2S
Molecular Weight534.53 g/mol
Exact Mass534.15
IUPAC Name5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3nc(C(F)(F)F)cs3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C21H21F3N10O2S/c1-30-14-16(28-18(25)34-17(14)27-15(29-34)12-3-2-10-36-12)33(20(30)35)9-6-31-4-7-32(8-5-31)19-26-13(11-37-19)21(22,23)24/h2-3,10-11H,4-9H2,1H3,(H2,25,28)
InChIKeyYOXUINAHBUOBMU-UHFFFAOYSA-N
XLogP1.92
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56944354) is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3nc(C(F)(F)F)cs3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is YOXUINAHBUOBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N10O2S/c1-30-14-16(28-18(25)34-17(14)27-15(29-34)12-3-2-10-36-12)33(20(30)35)9-6-31-4-7-32(8-5-31)19-26-13(11-37-19)21(22,23)24/h2-3,10-11H,4-9H2,1H3,(H2,25,28).
What are the key properties of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 534.53 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56944354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).