2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H28N8OS — CID 176723640

IUPAC2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCO[C@@H]1C[C@H]2CN(C3(CC#N)CN(c4nc(Nc5cncs5)ncc4C)C3)CCN2C1
InChIInChI=1S/C21H28N8OS/c1-15-8-24-20(25-18-9-23-14-31-18)26-19(15)28-12-21(13-28,3-4-22)29-6-5-27-11-17(30-2)7-16(27)10-29/h8-9,14,16-17H,3,5-7,10-13H2,1-2H3,(H,24,25,26)/t16-,17+/m0/s1
InChIKeyIIXIBCQBXPMJIC-DLBZAZTESA-N
MW440.58 g/mol
LogP1.86
Rot. Bonds6

About 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723640) has the molecular formula C21H28N8OS and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723640
Molecular FormulaC21H28N8OS
Molecular Weight440.58 g/mol
Exact Mass440.21
IUPAC Name2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCO[C@@H]1C[C@H]2CN(C3(CC#N)CN(c4nc(Nc5cncs5)ncc4C)C3)CCN2C1
InChIInChI=1S/C21H28N8OS/c1-15-8-24-20(25-18-9-23-14-31-18)26-19(15)28-12-21(13-28,3-4-22)29-6-5-27-11-17(30-2)7-16(27)10-29/h8-9,14,16-17H,3,5-7,10-13H2,1-2H3,(H,24,25,26)/t16-,17+/m0/s1
InChIKeyIIXIBCQBXPMJIC-DLBZAZTESA-N
XLogP1.86
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723516
2-[3-(7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 171839468
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methyl-2-[(2-methyl-1,3-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723489
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723704
2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723593
2-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723479
2-[3-[(8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(2-chloro-5-methylpyrimidin-4-yl)azetidin-3-yl]acetonitrile
CID 176723552
2-[1-(2-chloro-5-methylpyrimidin-4-yl)-3-(7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)azetidin-3-yl]acetonitrile
CID 171839462
2-[3-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664475
2-[1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-(4-propan-2-ylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 175664506
2-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723872
2-[3-[(4aS,6R)-6-methyl-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723542

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723640) is 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile is CO[C@@H]1C[C@H]2CN(C3(CC#N)CN(c4nc(Nc5cncs5)ncc4C)C3)CCN2C1.
What is the InChIKey of 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is IIXIBCQBXPMJIC-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28N8OS/c1-15-8-24-20(25-18-9-23-14-31-18)26-19(15)28-12-21(13-28,3-4-22)29-6-5-27-11-17(30-2)7-16(27)10-29/h8-9,14,16-17H,3,5-7,10-13H2,1-2H3,(H,24,25,26)/t16-,17+/m0/s1.
What are the key properties of 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 440.58 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7R,8aS)-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).