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

C23H25N5O3S — CID 170573920

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NCC5CCCO5)n4)cs3)c2)C1=O
InChIInChI=1S/C23H25N5O3S/c1-28-10-8-23(30,21(28)29)16-5-2-4-15(12-16)20-26-19(14-32-20)18-7-9-24-22(27-18)25-13-17-6-3-11-31-17/h2,4-5,7,9,12,14,17,30H,3,6,8,10-11,13H2,1H3,(H,24,25,27)/t17?,23-/m1/s1
InChIKeyZPNIPTUKVMZPFM-IRCUZVAFSA-N
MW451.55 g/mol
LogP2.91
Rot. Bonds6

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

(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (PubChem CID 170573920) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)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-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
PubChem CID170573920
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NCC5CCCO5)n4)cs3)c2)C1=O
InChIInChI=1S/C23H25N5O3S/c1-28-10-8-23(30,21(28)29)16-5-2-4-15(12-16)20-26-19(14-32-20)18-7-9-24-22(27-18)25-13-17-6-3-11-31-17/h2,4-5,7,9,12,14,17,30H,3,6,8,10-11,13H2,1H3,(H,24,25,27)/t17?,23-/m1/s1
InChIKeyZPNIPTUKVMZPFM-IRCUZVAFSA-N
XLogP2.91
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

(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-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573725
(3R)-3-[3-[4-[2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170574003
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-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-[3-[4-[2-[(1-ethyl-3-methoxypyrazol-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 177281704
3-[3-[4-[2-[[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573763
3-[3-[4-(2-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 174200448
3-hydroxy-1-methyl-3-[5-[2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-pyridinyl]pyrrolidin-2-one
CID 170573802
(2Z)-N'-[4-[2-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]-2-(2-iminocyclopentylidene)ethanimidamide
CID 170574058
3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 174200257

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)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-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one (CID 170573920) is (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)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-(oxolan-2-ylmethylamino)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-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3nc(-c4ccnc(NCC5CCCO5)n4)cs3)c2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?
The InChIKey is ZPNIPTUKVMZPFM-IRCUZVAFSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-28-10-8-23(30,21(28)29)16-5-2-4-15(12-16)20-26-19(14-32-20)18-7-9-24-22(27-18)25-13-17-6-3-11-31-17/h2,4-5,7,9,12,14,17,30H,3,6,8,10-11,13H2,1H3,(H,24,25,27)/t17?,23-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one has a molecular weight of 451.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[4-[2-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 170573920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).