2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C20H29N9O — CID 176723666

IUPAC2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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)(N3CCN4CCOC[C@H]4C3)C2)n1
InChIInChI=1S/C20H29N9O/c1-23-11-16(10-22)25-19-24-5-2-18(26-19)28-14-20(15-28,3-4-21)29-7-6-27-8-9-30-13-17(27)12-29/h2,5,10-11,17H,3,6-9,12-15,22H2,1H3,(H,24,25,26)/b16-10+,23-11+/t17-/m1/s1
InChIKeyQVBCEBTYHLLYMX-AVSXJMCDSA-N
MW411.51 g/mol
LogP-0.12
Rot. Bonds6

About 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723666) has the molecular formula C20H29N9O and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723666
Molecular FormulaC20H29N9O
Molecular Weight411.51 g/mol
Exact Mass411.25
IUPAC Name2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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)(N3CCN4CCOC[C@H]4C3)C2)n1
InChIInChI=1S/C20H29N9O/c1-23-11-16(10-22)25-19-24-5-2-18(26-19)28-14-20(15-28,3-4-21)29-7-6-27-8-9-30-13-17(27)12-29/h2,5,10-11,17H,3,6-9,12-15,22H2,1H3,(H,24,25,26)/b16-10+,23-11+/t17-/m1/s1
InChIKeyQVBCEBTYHLLYMX-AVSXJMCDSA-N
XLogP-0.12
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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

2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
CID 176723793
N-[2-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 117082325
N-(morpholin-3-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
CID 70286120
2-(4-tert-butylpiperazin-1-yl)-N-(oxetan-3-yl)pyrimidin-4-amine
CID 144655136
N-(azetidin-3-yl)-2-morpholin-4-ylpyrimidin-4-amine
CID 144986403
2-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723481
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-chloropyrimidin-4-yl]-3-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)azetidin-3-yl]acetonitrile
CID 176723520
2-[3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723546
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723630
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
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723748
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723749

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723666) is 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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)(N3CCN4CCOC[C@H]4C3)C2)n1.
What is the InChIKey of 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is QVBCEBTYHLLYMX-AVSXJMCDSA-N. The full InChI is InChI=1S/C20H29N9O/c1-23-11-16(10-22)25-19-24-5-2-18(26-19)28-14-20(15-28,3-4-21)29-7-6-27-8-9-30-13-17(27)12-29/h2,5,10-11,17H,3,6-9,12-15,22H2,1H3,(H,24,25,26)/b16-10+,23-11+/t17-/m1/s1.
What are the key properties of 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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 411.51 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-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 176723666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).