2-[3-[(7R,8aS)-7-methyl-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

C18H25ClN6 — CID 171839476

IUPAC2-[3-[(7R,8aS)-7-methyl-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)(N2CCN3C[C@H](C)C[C@H]3C2)C1
InChIInChI=1S/C18H25ClN6/c1-13-7-15-10-25(6-5-23(15)9-13)18(3-4-20)11-24(12-18)16-14(2)8-21-17(19)22-16/h8,13,15H,3,5-7,9-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyBLDOVVXIVJPFQK-HIFRSBDPSA-N
MW360.89 g/mol
LogP1.94
Rot. Bonds3

About 2-[3-[(7R,8aS)-7-methyl-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-[(7R,8aS)-7-methyl-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 171839476) has the molecular formula C18H25ClN6 and a molecular weight of 360.89 g/mol. Its IUPAC name is 2-[3-[(7R,8aS)-7-methyl-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-[(7R,8aS)-7-methyl-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 CID171839476
Molecular FormulaC18H25ClN6
Molecular Weight360.89 g/mol
Exact Mass360.18
IUPAC Name2-[3-[(7R,8aS)-7-methyl-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)(N2CCN3C[C@H](C)C[C@H]3C2)C1
InChIInChI=1S/C18H25ClN6/c1-13-7-15-10-25(6-5-23(15)9-13)18(3-4-20)11-24(12-18)16-14(2)8-21-17(19)22-16/h8,13,15H,3,5-7,9-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyBLDOVVXIVJPFQK-HIFRSBDPSA-N
XLogP1.94
TPSA59.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(7R,8aS)-7-methyl-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

1-[(2S,3aR,7aS)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460070
(8aS)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124751267
2-[1-(2-Chloro-5-methylpyrimidin-4-yl)-3-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)azetidin-3-yl]acetonitrile
CID 166462617
2-[3-[(7R,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 166462624
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-[(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
N,N,5-trimethyl-2-(3-piperidin-1-ylazetidin-1-yl)pyrimidin-4-amine
CID 50950011
2-[(2-Isopropylpyrimidin-5-yl)methyl]octahydropyrrolo[1,2-a]pyrazine
CID 77089380
N,N-dimethyl-1-[(2S)-1-methyl-5-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]methanamine
CID 134690397
2-(5-methylpyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 59343330
(8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl(5-pyrimidinyl)acetonitrile
CID 59570546
(+/-)-2-Chloro-4-(octahydro-5,5-dimethylindolizin-7-ylamino)pyrimidine-5-carbonitrile
CID 86704469

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7R,8aS)-7-methyl-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-[(7R,8aS)-7-methyl-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 171839476) is 2-[3-[(7R,8aS)-7-methyl-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-[(7R,8aS)-7-methyl-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-[(7R,8aS)-7-methyl-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)(N2CCN3C[C@H](C)C[C@H]3C2)C1.
What is the InChIKey of 2-[3-[(7R,8aS)-7-methyl-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 BLDOVVXIVJPFQK-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25ClN6/c1-13-7-15-10-25(6-5-23(15)9-13)18(3-4-20)11-24(12-18)16-14(2)8-21-17(19)22-16/h8,13,15H,3,5-7,9-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of 2-[3-[(7R,8aS)-7-methyl-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-[(7R,8aS)-7-methyl-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 360.89 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7R,8aS)-7-methyl-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 171839476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).