(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

C21H19N7O3S — CID 170381890

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCc1nscc1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1
InChIInChI=1S/C21H19N7O3S/c1-12-17(11-32-27-12)25-20-22-8-6-15(24-20)13-4-3-5-14(23-13)16-10-18(31-26-16)21(30)7-9-28(2)19(21)29/h3-6,8,10-11,30H,7,9H2,1-2H3,(H,22,24,25)/t21-/m1/s1
InChIKeyQKJJCKFBRNDCGM-OAQYLSRUSA-N
MW449.50 g/mol
LogP2.75
Rot. Bonds5

About (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 170381890) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID170381890
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESCc1nscc1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1
InChIInChI=1S/C21H19N7O3S/c1-12-17(11-32-27-12)25-20-22-8-6-15(24-20)13-4-3-5-14(23-13)16-10-18(31-26-16)21(30)7-9-28(2)19(21)29/h3-6,8,10-11,30H,7,9H2,1-2H3,(H,22,24,25)/t21-/m1/s1
InChIKeyQKJJCKFBRNDCGM-OAQYLSRUSA-N
XLogP2.75
TPSA130.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]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-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 170381890) is (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is Cc1nscc1Nc1nccc(-c2cccc(-c3cc([C@]4(O)CCN(C)C4=O)on3)n2)n1.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is QKJJCKFBRNDCGM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-12-17(11-32-27-12)25-20-22-8-6-15(24-20)13-4-3-5-14(23-13)16-10-18(31-26-16)21(30)7-9-28(2)19(21)29/h3-6,8,10-11,30H,7,9H2,1-2H3,(H,22,24,25)/t21-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 449.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[(3-methyl-1,2-thiazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 170381890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).