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

C25H26N6O2S — CID 170574096

IUPAC4-[[4-[2-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]amino]cyclohexane-1-carbonitrile
SMILESCN1CCC(O)(c2cccc(-c3nc(-c4ccnc(NC5CCC(C#N)CC5)n4)cs3)c2)C1=O
InChIInChI=1S/C25H26N6O2S/c1-31-12-10-25(33,23(31)32)18-4-2-3-17(13-18)22-29-21(15-34-22)20-9-11-27-24(30-20)28-19-7-5-16(14-26)6-8-19/h2-4,9,11,13,15-16,19,33H,5-8,10,12H2,1H3,(H,27,28,30)
InChIKeyLDPRFGHABRIGOT-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.81
Rot. Bonds5

About 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

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 (PubChem CID 170574096) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[4-[2-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]amino]cyclohexane-1-carbonitrile
PubChem CID170574096
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name4-[[4-[2-[3-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)phenyl]-1,3-thiazol-4-yl]pyrimidin-2-yl]amino]cyclohexane-1-carbonitrile
SMILESCN1CCC(O)(c2cccc(-c3nc(-c4ccnc(NC5CCC(C#N)CC5)n4)cs3)c2)C1=O
InChIInChI=1S/C25H26N6O2S/c1-31-12-10-25(33,23(31)32)18-4-2-3-17(13-18)22-29-21(15-34-22)20-9-11-27-24(30-20)28-19-7-5-16(14-26)6-8-19/h2-4,9,11,13,15-16,19,33H,5-8,10,12H2,1H3,(H,27,28,30)
InChIKeyLDPRFGHABRIGOT-UHFFFAOYSA-N
XLogP3.81
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(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-[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
(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-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573920
(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
(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
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-[4-[2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]pyrrolidin-2-one
CID 170573725
(3R)-3-[3-[4-[2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573886
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(O)(c2cccc(-c3nc(-c4ccnc(NC5CCC(C#N)CC5)n4)cs3)c2)C1=O.
What is the InChIKey of 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?
The InChIKey is LDPRFGHABRIGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-31-12-10-25(33,23(31)32)18-4-2-3-17(13-18)22-29-21(15-34-22)20-9-11-27-24(30-20)28-19-7-5-16(14-26)6-8-19/h2-4,9,11,13,15-16,19,33H,5-8,10,12H2,1H3,(H,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 474.59 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170574096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).