2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H31N9 — CID 176723694

IUPAC2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1nccc(N2CC(CC#N)(N3CCN4CCCC[C@H]4C3)C2)n1
InChIInChI=1S/C21H31N9/c1-24-13-17(12-23)26-20-25-8-5-19(27-20)29-15-21(16-29,6-7-22)30-11-10-28-9-3-2-4-18(28)14-30/h5,8,12-13,18H,2-4,6,9-11,14-16,23H2,1H3,(H,25,26,27)/b17-12+,24-13+/t18-/m0/s1
InChIKeyNKZCTBSQZFMWGW-ASYXHYJHSA-N
MW409.54 g/mol
LogP1.03
Rot. Bonds6

About 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723694) has the molecular formula C21H31N9 and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723694
Molecular FormulaC21H31N9
Molecular Weight409.54 g/mol
Exact Mass409.27
IUPAC Name2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1nccc(N2CC(CC#N)(N3CCN4CCCC[C@H]4C3)C2)n1
InChIInChI=1S/C21H31N9/c1-24-13-17(12-23)26-20-25-8-5-19(27-20)29-15-21(16-29,6-7-22)30-11-10-28-9-3-2-4-18(28)14-30/h5,8,12-13,18H,2-4,6,9-11,14-16,23H2,1H3,(H,25,26,27)/b17-12+,24-13+/t18-/m0/s1
InChIKeyNKZCTBSQZFMWGW-ASYXHYJHSA-N
XLogP1.03
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 162669973
N~4~-methyl-N~2~-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}pyrimidine-2,4-diamine
CID 131892435
N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-(1-methyl-1,4,9-triazaspiro[5.5]undecan-4-yl)pyrimidin-2-yl]ethenyl]methanimine
CID 139359226
2-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723711
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723724
(3S,9aS)-3-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
CID 134862361
N-isopropyl-2-(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)pyrimidin-4-amine
CID 50967713
[(7R,9aS)-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine
CID 14995237
(2-Pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methanamine
CID 19963215
1-pyrimidin-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
CID 21642425
[(7S,9aS)-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine
CID 53794720
1-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexane-1-carbonitrile
CID 66902896

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723694) is 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is C/N=C/C(=C\N)Nc1nccc(N2CC(CC#N)(N3CCN4CCCC[C@H]4C3)C2)n1.
What is the InChIKey of 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is NKZCTBSQZFMWGW-ASYXHYJHSA-N. The full InChI is InChI=1S/C21H31N9/c1-24-13-17(12-23)26-20-25-8-5-19(27-20)29-15-21(16-29,6-7-22)30-11-10-28-9-3-2-4-18(28)14-30/h5,8,12-13,18H,2-4,6,9-11,14-16,23H2,1H3,(H,25,26,27)/b17-12+,24-13+/t18-/m0/s1.
What are the key properties of 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 409.54 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).