[(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

C20H14F3N5O3S — CID 155340908

IUPAC[(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN1CC[C@](C#Cc2cccc(-c3nc4c(N)ncnc4s3)c2)(OC(=O)C(F)(F)F)C1=O
InChIInChI=1S/C20H14F3N5O3S/c1-28-8-7-19(17(28)29,31-18(30)20(21,22)23)6-5-11-3-2-4-12(9-11)15-27-13-14(24)25-10-26-16(13)32-15/h2-4,9-10H,7-8H2,1H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyCNDUBTJQWPRHGX-IBGZPJMESA-N
MW461.43 g/mol
LogP2.39
Rot. Bonds2

About [(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 155340908) has the molecular formula C20H14F3N5O3S and a molecular weight of 461.43 g/mol. Its IUPAC name is [(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID155340908
Molecular FormulaC20H14F3N5O3S
Molecular Weight461.43 g/mol
Exact Mass461.08
IUPAC Name[(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCN1CC[C@](C#Cc2cccc(-c3nc4c(N)ncnc4s3)c2)(OC(=O)C(F)(F)F)C1=O
InChIInChI=1S/C20H14F3N5O3S/c1-28-8-7-19(17(28)29,31-18(30)20(21,22)23)6-5-11-3-2-4-12(9-11)15-27-13-14(24)25-10-26-16(13)32-15/h2-4,9-10H,7-8H2,1H3,(H2,24,25,26)/t19-/m0/s1
InChIKeyCNDUBTJQWPRHGX-IBGZPJMESA-N
XLogP2.39
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 155340908) is [(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is CN1CC[C@](C#Cc2cccc(-c3nc4c(N)ncnc4s3)c2)(OC(=O)C(F)(F)F)C1=O.
What is the InChIKey of [(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is CNDUBTJQWPRHGX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H14F3N5O3S/c1-28-8-7-19(17(28)29,31-18(30)20(21,22)23)6-5-11-3-2-4-12(9-11)15-27-13-14(24)25-10-26-16(13)32-15/h2-4,9-10H,7-8H2,1H3,(H2,24,25,26)/t19-/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]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(3R)-3-[2-[3-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)phenyl]ethynyl]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 461.43 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 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]-1-methyl-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155340908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).