(3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one

C20H17N5O2S — CID 163303271

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3csc(-c4c[nH]c5ncncc45)n3)c2)C1=O
InChIInChI=1S/C20H17N5O2S/c1-25-6-5-20(27,19(25)26)13-4-2-3-12(7-13)16-10-28-18(24-16)15-9-22-17-14(15)8-21-11-23-17/h2-4,7-11,27H,5-6H2,1H3,(H,21,22,23)/t20-/m1/s1
InChIKeyJBJPRQZKFDIZDY-HXUWFJFHSA-N
MW391.46 g/mol
LogP2.80
Rot. Bonds3

About (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one (PubChem CID 163303271) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
PubChem CID163303271
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3csc(-c4c[nH]c5ncncc45)n3)c2)C1=O
InChIInChI=1S/C20H17N5O2S/c1-25-6-5-20(27,19(25)26)13-4-2-3-12(7-13)16-10-28-18(24-16)15-9-22-17-14(15)8-21-11-23-17/h2-4,7-11,27H,5-6H2,1H3,(H,21,22,23)/t20-/m1/s1
InChIKeyJBJPRQZKFDIZDY-HXUWFJFHSA-N
XLogP2.80
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one (CID 163303271) is (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3csc(-c4c[nH]c5ncncc45)n3)c2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
The InChIKey is JBJPRQZKFDIZDY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-25-6-5-20(27,19(25)26)13-4-2-3-12(7-13)16-10-28-18(24-16)15-9-22-17-14(15)8-21-11-23-17/h2-4,7-11,27H,5-6H2,1H3,(H,21,22,23)/t20-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one has a molecular weight of 391.46 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 163303271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).