(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one

C22H25N5O4S2 — CID 170573725

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NCCCS(C)(=O)=O)n4)cs3)c2)C1=O
InChIInChI=1S/C22H25N5O4S2/c1-27-11-8-22(29,20(27)28)16-6-3-5-15(13-16)19-25-18(14-32-19)17-7-10-24-21(26-17)23-9-4-12-33(2,30)31/h3,5-7,10,13-14,29H,4,8-9,11-12H2,1-2H3,(H,23,24,26)/t22-/m1/s1
InChIKeyLJISBQPQTAUCGE-JOCHJYFZSA-N
MW487.61 g/mol
LogP2.16
Rot. Bonds8

About (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (PubChem CID 170573725) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
PubChem CID170573725
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NCCCS(C)(=O)=O)n4)cs3)c2)C1=O
InChIInChI=1S/C22H25N5O4S2/c1-27-11-8-22(29,20(27)28)16-6-3-5-15(13-16)19-25-18(14-32-19)17-7-10-24-21(26-17)23-9-4-12-33(2,30)31/h3,5-7,10,13-14,29H,4,8-9,11-12H2,1-2H3,(H,23,24,26)/t22-/m1/s1
InChIKeyLJISBQPQTAUCGE-JOCHJYFZSA-N
XLogP2.16
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573842
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(6-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170574297
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(2-methyl-1,3-oxazol-5-yl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170405260
3-hydroxy-1-methyl-3-[3-[4-[2-[2-(1-methylimidazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573741
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methyl-2-pyridinyl)methylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170574376
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573920
(3R)-3-hydroxy-3-[3-[4-[2-[2-[1-(2-methoxyethyl)imidazol-4-yl]ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one
CID 177281767
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573991
(3R)-3-hydroxy-3-[3-[4-[2-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-1-methylpyrrolidin-2-one
CID 177281706
3-hydroxy-1-methyl-3-[3-[4-[2-[(5-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170574205
(3R)-3-hydroxy-1-methyl-3-[3-[2-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]pyrrolidin-2-one
CID 170404901
4-[[4-[2-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]amino]cyclohexane-1-carbonitrile
CID 170574096

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (CID 170573725) is (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NCCCS(C)(=O)=O)n4)cs3)c2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?
The InChIKey is LJISBQPQTAUCGE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-27-11-8-22(29,20(27)28)16-6-3-5-15(13-16)19-25-18(14-32-19)17-7-10-24-21(26-17)23-9-4-12-33(2,30)31/h3,5-7,10,13-14,29H,4,8-9,11-12H2,1-2H3,(H,23,24,26)/t22-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one has a molecular weight of 487.61 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 170573725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).