(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

C20H16F3N5O4S — CID 155340907

IUPAC(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3nc4c(N)ncnc4s3)c2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15N5O2S.C2HF3O2/c1-23-8-7-18(25,17(23)24)6-5-11-3-2-4-12(9-11)15-22-13-14(19)20-10-21-16(13)26-15;3-2(4,5)1(6)7/h2-4,9-10,25H,7-8H2,1H3,(H2,19,20,21);(H,6,7)/t18-;/m0./s1
InChIKeyPRTFLOYUQXDQAU-FERBBOLQSA-N
MW479.44 g/mol
LogP1.91
Rot. Bonds1

About (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155340907) has the molecular formula C20H16F3N5O4S and a molecular weight of 479.44 g/mol. Its IUPAC name is (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155340907
Molecular FormulaC20H16F3N5O4S
Molecular Weight479.44 g/mol
Exact Mass479.09
IUPAC Name(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3nc4c(N)ncnc4s3)c2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15N5O2S.C2HF3O2/c1-23-8-7-18(25,17(23)24)6-5-11-3-2-4-12(9-11)15-22-13-14(19)20-10-21-16(13)26-15;3-2(4,5)1(6)7/h2-4,9-10,25H,7-8H2,1H3,(H2,19,20,21);(H,6,7)/t18-;/m0./s1
InChIKeyPRTFLOYUQXDQAU-FERBBOLQSA-N
XLogP1.91
TPSA142.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155340907) is (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is CN1CC[C@@](O)(C#Cc2cccc(-c3nc4c(N)ncnc4s3)c2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PRTFLOYUQXDQAU-FERBBOLQSA-N. The full InChI is InChI=1S/C18H15N5O2S.C2HF3O2/c1-23-8-7-18(25,17(23)24)6-5-11-3-2-4-12(9-11)15-22-13-14(19)20-10-21-16(13)26-15;3-2(4,5)1(6)7/h2-4,9-10,25H,7-8H2,1H3,(H2,19,20,21);(H,6,7)/t18-;/m0./s1.
What are the key properties of (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 479.44 g/mol, XLogP of 1.91, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155340907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).