(4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane

C33H44N8O2 — CID 142373368

IUPAC(4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane
SMILESCC.CC.[H]/N=C/c1ccc(-c2cn3ccnc3c(Nc3ccc4c(c3)OC[C@H]3CN(C5CCOCC5)CCN43)n2)cc1N
InChIInChI=1S/C29H32N8O2.2C2H6/c30-15-20-2-1-19(13-24(20)31)25-17-36-8-7-32-29(36)28(34-25)33-21-3-4-26-27(14-21)39-18-23-16-35(9-10-37(23)26)22-5-11-38-12-6-22;2*1-2/h1-4,7-8,13-15,17,22-23,30H,5-6,9-12,16,18,31H2,(H,33,34);2*1-2H3/b30-15+;;/t23-;;/m1../s1
InChIKeyFUVPGYIHQGHMEJ-ISURJVJKSA-N
MW584.77 g/mol
LogP5.83
Rot. Bonds5

About (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane

(4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane (PubChem CID 142373368) has the molecular formula C33H44N8O2 and a molecular weight of 584.77 g/mol. Its IUPAC name is (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane.

Molecular Properties

Compound Name(4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane
PubChem CID142373368
Molecular FormulaC33H44N8O2
Molecular Weight584.77 g/mol
Exact Mass584.36
IUPAC Name(4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane
SMILESCC.CC.[H]/N=C/c1ccc(-c2cn3ccnc3c(Nc3ccc4c(c3)OC[C@H]3CN(C5CCOCC5)CCN43)n2)cc1N
InChIInChI=1S/C29H32N8O2.2C2H6/c30-15-20-2-1-19(13-24(20)31)25-17-36-8-7-32-29(36)28(34-25)33-21-3-4-26-27(14-21)39-18-23-16-35(9-10-37(23)26)22-5-11-38-12-6-22;2*1-2/h1-4,7-8,13-15,17,22-23,30H,5-6,9-12,16,18,31H2,(H,33,34);2*1-2H3/b30-15+;;/t23-;;/m1../s1
InChIKeyFUVPGYIHQGHMEJ-ISURJVJKSA-N
XLogP5.83
TPSA117.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane with MolForge

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Related Compounds

(4aS)-N-[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-amine
CID 166930908
N-[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]-3-methylsulfinyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine
CID 142373421
N-[6-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-amine
CID 72695864
methyl 7-[4-[[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]heptanoate
CID 145202708
6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 72695259
(4aR)-8-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methyl-2,4,4a,5-tetrahydropyrazino[2,1-c][1,4]benzoxazin-1-one
CID 145202694
2-N-[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155140105
3-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575948
7-[8-(3-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 72695166
6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 72695669
6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(3-methoxy-4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 91489187
7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-5-one
CID 72694449

Frequently Asked Questions

What is the IUPAC name of (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane?
The IUPAC name of (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane (CID 142373368) is (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane.
What is the SMILES notation for (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane?
The canonical SMILES for (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane is CC.CC.[H]/N=C/c1ccc(-c2cn3ccnc3c(Nc3ccc4c(c3)OC[C@H]3CN(C5CCOCC5)CCN43)n2)cc1N.
What is the InChIKey of (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane?
The InChIKey is FUVPGYIHQGHMEJ-ISURJVJKSA-N. The full InChI is InChI=1S/C29H32N8O2.2C2H6/c30-15-20-2-1-19(13-24(20)31)25-17-36-8-7-32-29(36)28(34-25)33-21-3-4-26-27(14-21)39-18-23-16-35(9-10-37(23)26)22-5-11-38-12-6-22;2*1-2/h1-4,7-8,13-15,17,22-23,30H,5-6,9-12,16,18,31H2,(H,33,34);2*1-2H3/b30-15+;;/t23-;;/m1../s1.
What are the key properties of (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane?
(4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane has a molecular weight of 584.77 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-N-[6-(3-amino-4-methanimidoylphenyl)imidazo[1,2-a]pyrazin-8-yl]-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;ethane is sourced from PubChem (CID 142373368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).