2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile

C20H28ClN9 — CID 176723705

IUPAC2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(Cl)c(N2CC(CC#N)(N3CCN4CCC[C@H]4C3)C2)n1
InChIInChI=1S/C20H28ClN9/c1-24-10-15(9-23)26-19-25-11-17(21)18(27-19)29-13-20(14-29,4-5-22)30-8-7-28-6-2-3-16(28)12-30/h9-11,16H,2-4,6-8,12-14,23H2,1H3,(H,25,26,27)/b15-9+,24-10+/t16-/m0/s1
InChIKeyLHJONMINHHKPEZ-APLYBQOPSA-N
MW429.96 g/mol
LogP1.30
Rot. Bonds6

About 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723705) has the molecular formula C20H28ClN9 and a molecular weight of 429.96 g/mol. Its IUPAC name is 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723705
Molecular FormulaC20H28ClN9
Molecular Weight429.96 g/mol
Exact Mass429.22
IUPAC Name2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(Cl)c(N2CC(CC#N)(N3CCN4CCC[C@H]4C3)C2)n1
InChIInChI=1S/C20H28ClN9/c1-24-10-15(9-23)26-19-25-11-17(21)18(27-19)29-13-20(14-29,4-5-22)30-8-7-28-6-2-3-16(28)12-30/h9-11,16H,2-4,6-8,12-14,23H2,1H3,(H,25,26,27)/b15-9+,24-10+/t16-/m0/s1
InChIKeyLHJONMINHHKPEZ-APLYBQOPSA-N
XLogP1.30
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723758
2-[(2S,3R)-3-[(8aS)-7,7-diethyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(3-methyl-4,5-dihydro-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-2-yl]acetonitrile
CID 170709330
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
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile
CID 176723541
2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723664
2-[1-[5-Chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 176723683
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(6-azaspiro[2.5]octan-6-yl)azetidin-3-yl]acetonitrile
CID 176723847
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-2-N-propylpyrimidine-2,4-diamine
CID 80785939
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 80807507

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723705) is 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile is C/N=C/C(=C\N)Nc1ncc(Cl)c(N2CC(CC#N)(N3CCN4CCC[C@H]4C3)C2)n1.
What is the InChIKey of 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is LHJONMINHHKPEZ-APLYBQOPSA-N. The full InChI is InChI=1S/C20H28ClN9/c1-24-10-15(9-23)26-19-25-11-17(21)18(27-19)29-13-20(14-29,4-5-22)30-8-7-28-6-2-3-16(28)12-30/h9-11,16H,2-4,6-8,12-14,23H2,1H3,(H,25,26,27)/b15-9+,24-10+/t16-/m0/s1.
What are the key properties of 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 429.96 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).