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

C22H33N9O — CID 176723748

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]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCCc1cnc(NC(/C=N/C)=C/N)nc1N1CC(CC#N)(N2CCN3CCOC[C@H]3C2)C1
InChIInChI=1S/C22H33N9O/c1-3-17-11-26-21(27-18(10-24)12-25-2)28-20(17)30-15-22(16-30,4-5-23)31-7-6-29-8-9-32-14-19(29)13-31/h10-12,19H,3-4,6-9,13-16,24H2,1-2H3,(H,26,27,28)/b18-10+,25-12+/t19-/m1/s1
InChIKeyJJNTVVDLYUUGNU-IDVALHOKSA-N
MW439.57 g/mol
LogP0.44
Rot. Bonds7

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]-5-ethylpyrimidin-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]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723748) has the molecular formula C22H33N9O and a molecular weight of 439.57 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]-5-ethylpyrimidin-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]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723748
Molecular FormulaC22H33N9O
Molecular Weight439.57 g/mol
Exact Mass439.28
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]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCCc1cnc(NC(/C=N/C)=C/N)nc1N1CC(CC#N)(N2CCN3CCOC[C@H]3C2)C1
InChIInChI=1S/C22H33N9O/c1-3-17-11-26-21(27-18(10-24)12-25-2)28-20(17)30-15-22(16-30,4-5-23)31-7-6-29-8-9-32-14-19(29)13-31/h10-12,19H,3-4,6-9,13-16,24H2,1-2H3,(H,26,27,28)/b18-10+,25-12+/t19-/m1/s1
InChIKeyJJNTVVDLYUUGNU-IDVALHOKSA-N
XLogP0.44
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 50.44
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]-5-ethylpyrimidin-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-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propoxy]ethyl]propan-2-amine
CID 155455469
N-[2-[3-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]propoxy]ethyl]propan-2-amine;molecular hydrogen
CID 155741251
2-(2-Methylpyrimidin-5-yl)-2-morpholin-4-ylacetonitrile;2-(2-methylpyrimidin-5-yl)-2-morpholin-4-ylethanamine
CID 158755633
5-[(2R)-8-morpholin-4-yl-2-(2-piperazin-1-ylpropan-2-yl)-2,3-dihydroimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
CID 163621376
N-[2-[3-[4-(5-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]propoxy]ethyl]prop-1-en-2-amine
CID 170953849
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-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723666
2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723679
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[5-ethyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723716
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
1-(5-ethyl-2-methylpyrimidin-4-yl)-N-(2-morpholin-4-ylethyl)piperidin-4-amine
CID 72885525

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]-5-ethylpyrimidin-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]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723748) 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]-5-ethylpyrimidin-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]-5-ethylpyrimidin-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]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile is CCc1cnc(NC(/C=N/C)=C/N)nc1N1CC(CC#N)(N2CCN3CCOC[C@H]3C2)C1.
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]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is JJNTVVDLYUUGNU-IDVALHOKSA-N. The full InChI is InChI=1S/C22H33N9O/c1-3-17-11-26-21(27-18(10-24)12-25-2)28-20(17)30-15-22(16-30,4-5-23)31-7-6-29-8-9-32-14-19(29)13-31/h10-12,19H,3-4,6-9,13-16,24H2,1-2H3,(H,26,27,28)/b18-10+,25-12+/t19-/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]-5-ethylpyrimidin-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]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 439.57 g/mol, XLogP of 0.44, 7 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]-5-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).