N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride

C84H102Cl4F9N21O16S2 — CID 165025623

About N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride

N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 165025623) has the molecular formula C84H102Cl4F9N21O16S2 and a molecular weight of 2044.84 g/mol. Its IUPAC name is N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride
• PubChem CID: 165025623
• Molecular Formula: C84H102Cl4F9N21O16S2
• Molecular Weight: 2044.84 g/mol
• Exact Mass: 2041.62
• IUPAC Name: N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride
• SMILES: C.C.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CCC(=O)c1ccc(N)cc1.CCC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.CN(c1nccnc1CN)S(C)(=O)=O.Cl.FC(F)(F)c1cnc(Cl)nc1Cl.O=C(O)C(F)(F)F.[2H]C([2H])([2H])N(c1nccnc1CNc1nc(Nc2ccc(C(=O)NC)cc2)ncc1C(F)(F)F)S(C)(=O)=O.[2H]C([2H])([2H])NC(=O)c1ccc(Nc2ncc(C)c(Cl)n2)cc1
• InChI: InChI=1S/C20H21F3N8O3S.C14H19NO3.C13H13ClN4O.C12H15NO4.C9H11NO.C7H12N4O2S.C5HCl2F3N2.C2HF3O2.2CH4.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;1-5-12(16)10-6-8-11(9-7-10)15-13(17)18-14(2,3)4;1-8-7-16-13(18-11(8)14)17-10-5-3-9(4-6-10)12(19)15-2;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2-9(11)7-3-5-8(10)6-4-7;1-11(14(2,12)13)7-6(5-8)9-3-4-10-7;6-3-2(5(8,9)10)1-11-4(7)12-3;3-2(4,5)1(6)7;;;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);6-9H,5H2,1-4H3,(H,15,17);3-7H,1-2H3,(H,15,19)(H,16,17,18);4-7H,1-3H3,(H,13,16)(H,14,15);3-6H,2,10H2,1H3;3-4H,5,8H2,1-2H3;1H;(H,6,7);2*1H4;1H/i2D3;;2D3
• InChIKey: IZPVLBRUKQCPOF-ACJXAPHHSA-N
• XLogP: 17.62
• TPSA: 535.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2044.84
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride?

The IUPAC name of N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride (CID 165025623) is N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride.

What is the SMILES notation for N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride?

The canonical SMILES for N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride is C.C.CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CCC(=O)c1ccc(N)cc1.CCC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.CN(c1nccnc1CN)S(C)(=O)=O.Cl.FC(F)(F)c1cnc(Cl)nc1Cl.O=C(O)C(F)(F)F.[2H]C([2H])([2H])N(c1nccnc1CNc1nc(Nc2ccc(C(=O)NC)cc2)ncc1C(F)(F)F)S(C)(=O)=O.[2H]C([2H])([2H])NC(=O)c1ccc(Nc2ncc(C)c(Cl)n2)cc1.

What is the InChIKey of N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride?

The InChIKey is IZPVLBRUKQCPOF-ACJXAPHHSA-N. The full InChI is InChI=1S/C20H21F3N8O3S.C14H19NO3.C13H13ClN4O.C12H15NO4.C9H11NO.C7H12N4O2S.C5HCl2F3N2.C2HF3O2.2CH4.ClH/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;1-5-12(16)10-6-8-11(9-7-10)15-13(17)18-14(2,3)4;1-8-7-16-13(18-11(8)14)17-10-5-3-9(4-6-10)12(19)15-2;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-2-9(11)7-3-5-8(10)6-4-7;1-11(14(2,12)13)7-6(5-8)9-3-4-10-7;6-3-2(5(8,9)10)1-11-4(7)12-3;3-2(4,5)1(6)7;;;/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);6-9H,5H2,1-4H3,(H,15,17);3-7H,1-2H3,(H,15,19)(H,16,17,18);4-7H,1-3H3,(H,13,16)(H,14,15);3-6H,2,10H2,1H3;3-4H,5,8H2,1-2H3;1H;(H,6,7);2*1H4;1H/i2D3;;2D3;;;;;;;;.

What are the key properties of N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride?

N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 2044.84 g/mol, XLogP of 17.62, 23 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide;1-(4-aminophenyl)propan-1-one;tert-butyl N-(4-propanoylphenyl)carbamate;4-[(4-chloro-5-methylpyrimidin-2-yl)amino]-N-(trideuteriomethyl)benzamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine;methane;N-methyl-4-[[4-[[3-[methylsulfonyl(trideuteriomethyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 165025623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).