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

C17H22ClFN6 — CID 176723552

IUPAC2-[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
SMILESCc1cnc(Cl)nc1N1CC(CC#N)(N2CCN3CC(F)C[C@H]3C2)C1
InChIInChI=1S/C17H22ClFN6/c1-12-7-21-16(18)22-15(12)24-10-17(11-24,2-3-20)25-5-4-23-8-13(19)6-14(23)9-25/h7,13-14H,2,4-6,8-11H2,1H3/t13?,14-/m0/s1
InChIKeyYXKYOUMTBJWHHE-KZUDCZAMSA-N
MW364.86 g/mol
LogP1.64
Rot. Bonds3

About 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

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 (PubChem CID 176723552) has the molecular formula C17H22ClFN6 and a molecular weight of 364.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176723552
Molecular FormulaC17H22ClFN6
Molecular Weight364.86 g/mol
Exact Mass364.16
IUPAC Name2-[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
SMILESCc1cnc(Cl)nc1N1CC(CC#N)(N2CCN3CC(F)C[C@H]3C2)C1
InChIInChI=1S/C17H22ClFN6/c1-12-7-21-16(18)22-15(12)24-10-17(11-24,2-3-20)25-5-4-23-8-13(19)6-14(23)9-25/h7,13-14H,2,4-6,8-11H2,1H3/t13?,14-/m0/s1
InChIKeyYXKYOUMTBJWHHE-KZUDCZAMSA-N
XLogP1.64
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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-[(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-[(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
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-[(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-[(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
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723865
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-chloro-4-(3,3-difluoropyrrolidin-1-yl)-5-methylpyrimidine
CID 131075383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(Cl)nc1N1CC(CC#N)(N2CCN3CC(F)C[C@H]3C2)C1.
What is the InChIKey of 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?
The InChIKey is YXKYOUMTBJWHHE-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H22ClFN6/c1-12-7-21-16(18)22-15(12)24-10-17(11-24,2-3-20)25-5-4-23-8-13(19)6-14(23)9-25/h7,13-14H,2,4-6,8-11H2,1H3/t13?,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 364.86 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176723552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).