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

C19H17N5O2S — CID 155340261

IUPAC(3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1ccc(-c2nc3c(N)ncnc3s2)cc1C#C[C@]1(O)CCN(C)C1=O
InChIInChI=1S/C19H17N5O2S/c1-11-3-4-13(16-23-14-15(20)21-10-22-17(14)27-16)9-12(11)5-6-19(26)7-8-24(2)18(19)25/h3-4,9-10,26H,7-8H2,1-2H3,(H2,20,21,22)/t19-/m0/s1
InChIKeyXNMUWSZTRVEWTE-IBGZPJMESA-N
MW379.45 g/mol
LogP1.59
Rot. Bonds1

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

(3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155340261) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is (3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID155340261
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name(3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1ccc(-c2nc3c(N)ncnc3s2)cc1C#C[C@]1(O)CCN(C)C1=O
InChIInChI=1S/C19H17N5O2S/c1-11-3-4-13(16-23-14-15(20)21-10-22-17(14)27-16)9-12(11)5-6-19(26)7-8-24(2)18(19)25/h3-4,9-10,26H,7-8H2,1-2H3,(H2,20,21,22)/t19-/m0/s1
InChIKeyXNMUWSZTRVEWTE-IBGZPJMESA-N
XLogP1.59
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155340261) is (3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is Cc1ccc(-c2nc3c(N)ncnc3s2)cc1C#C[C@]1(O)CCN(C)C1=O.
What is the InChIKey of (3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is XNMUWSZTRVEWTE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-11-3-4-13(16-23-14-15(20)21-10-22-17(14)27-16)9-12(11)5-6-19(26)7-8-24(2)18(19)25/h3-4,9-10,26H,7-8H2,1-2H3,(H2,20,21,22)/t19-/m0/s1.
What are the key properties of (3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 379.45 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-2-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155340261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).