(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane

C52H65ClN12O4S2 — CID 159710475

IUPAC(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane
SMILESCN1CCN2c3ccc(N)cc3OC[C@@H]2C1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C)CCN32)ncc1C.S.S
InChIInChI=1S/C26H30N6O2.C14H14ClN3O.C12H17N3O.2H2S/c1-17-14-28-25(13-22(17)30-21-7-5-4-6-20(21)26(33)27-2)29-18-8-9-23-24(12-18)34-16-19-15-31(3)10-11-32(19)23;1-9-8-17-13(15)7-12(9)18-11-6-4-3-5-10(11)14(19)16-2;1-14-4-5-15-10(7-14)8-16-12-6-9(13)2-3-11(12)15;;/h4-9,12-14,19H,10-11,15-16H2,1-3H3,(H,27,33)(H2,28,29,30);3-8H,1-2H3,(H,16,19)(H,17,18);2-3,6,10H,4-5,7-8,13H2,1H3;2*1H2/t19-;;10-;;/m0.0../s1
InChIKeyMYTPOWUEQUFFGC-CSNVUZCPSA-N
MW1021.76 g/mol
LogP7.90
Rot. Bonds8

About (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane

(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane (PubChem CID 159710475) has the molecular formula C52H65ClN12O4S2 and a molecular weight of 1021.76 g/mol. Its IUPAC name is (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane.

Molecular Properties

Compound Name(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane
PubChem CID159710475
Molecular FormulaC52H65ClN12O4S2
Molecular Weight1021.76 g/mol
Exact Mass1020.44
IUPAC Name(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane
SMILESCN1CCN2c3ccc(N)cc3OC[C@@H]2C1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C)CCN32)ncc1C.S.S
InChIInChI=1S/C26H30N6O2.C14H14ClN3O.C12H17N3O.2H2S/c1-17-14-28-25(13-22(17)30-21-7-5-4-6-20(21)26(33)27-2)29-18-8-9-23-24(12-18)34-16-19-15-31(3)10-11-32(19)23;1-9-8-17-13(15)7-12(9)18-11-6-4-3-5-10(11)14(19)16-2;1-14-4-5-15-10(7-14)8-16-12-6-9(13)2-3-11(12)15;;/h4-9,12-14,19H,10-11,15-16H2,1-3H3,(H,27,33)(H2,28,29,30);3-8H,1-2H3,(H,16,19)(H,17,18);2-3,6,10H,4-5,7-8,13H2,1H3;2*1H2/t19-;;10-;;/m0.0../s1
InChIKeyMYTPOWUEQUFFGC-CSNVUZCPSA-N
XLogP7.90
TPSA177.51 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.76
LogP ≤ 57.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane?
The IUPAC name of (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane (CID 159710475) is (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane.
What is the SMILES notation for (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane?
The canonical SMILES for (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane is CN1CCN2c3ccc(N)cc3OC[C@@H]2C1.CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C.CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OC[C@@H]2CN(C)CCN32)ncc1C.S.S.
What is the InChIKey of (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane?
The InChIKey is MYTPOWUEQUFFGC-CSNVUZCPSA-N. The full InChI is InChI=1S/C26H30N6O2.C14H14ClN3O.C12H17N3O.2H2S/c1-17-14-28-25(13-22(17)30-21-7-5-4-6-20(21)26(33)27-2)29-18-8-9-23-24(12-18)34-16-19-15-31(3)10-11-32(19)23;1-9-8-17-13(15)7-12(9)18-11-6-4-3-5-10(11)14(19)16-2;1-14-4-5-15-10(7-14)8-16-12-6-9(13)2-3-11(12)15;;/h4-9,12-14,19H,10-11,15-16H2,1-3H3,(H,27,33)(H2,28,29,30);3-8H,1-2H3,(H,16,19)(H,17,18);2-3,6,10H,4-5,7-8,13H2,1H3;2*1H2/t19-;;10-;;/m0.0../s1.
What are the key properties of (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane?
(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane has a molecular weight of 1021.76 g/mol, XLogP of 7.90, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;2-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2-[(2-chloro-5-methyl-4-pyridinyl)amino]-N-methylbenzamide;sulfane is sourced from PubChem (CID 159710475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).