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

C20H19N5O2S — CID 155364522

IUPAC(3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1nc(N)c2nc(-c3cc(C#C[C@]4(O)CCN(C)C4=O)ccc3C)sc2n1
InChIInChI=1S/C20H19N5O2S/c1-11-4-5-13(6-7-20(27)8-9-25(3)19(20)26)10-14(11)17-24-15-16(21)22-12(2)23-18(15)28-17/h4-5,10,27H,8-9H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
InChIKeyCVKQSXZUDCVVPV-FQEVSTJZSA-N
MW393.47 g/mol
LogP1.90
Rot. Bonds1

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

(3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 155364522) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is (3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID155364522
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name(3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCc1nc(N)c2nc(-c3cc(C#C[C@]4(O)CCN(C)C4=O)ccc3C)sc2n1
InChIInChI=1S/C20H19N5O2S/c1-11-4-5-13(6-7-20(27)8-9-25(3)19(20)26)10-14(11)17-24-15-16(21)22-12(2)23-18(15)28-17/h4-5,10,27H,8-9H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
InChIKeyCVKQSXZUDCVVPV-FQEVSTJZSA-N
XLogP1.90
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.90
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-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 155364522) is (3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is Cc1nc(N)c2nc(-c3cc(C#C[C@]4(O)CCN(C)C4=O)ccc3C)sc2n1.
What is the InChIKey of (3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is CVKQSXZUDCVVPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-11-4-5-13(6-7-20(27)8-9-25(3)19(20)26)10-14(11)17-24-15-16(21)22-12(2)23-18(15)28-17/h4-5,10,27H,8-9H2,1-3H3,(H2,21,22,23)/t20-/m0/s1.
What are the key properties of (3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 393.47 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[3-(7-amino-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155364522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).