acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine

C143H175ClFN31O26S6 — CID 160511574

About acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine

acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 160511574) has the molecular formula C143H175ClFN31O26S6 and a molecular weight of 3003.09 g/mol. Its IUPAC name is acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• PubChem CID: 160511574
• Molecular Formula: C143H175ClFN31O26S6
• Molecular Weight: 3003.09 g/mol
• Exact Mass: 3000.21
• IUPAC Name: acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine
• SMILES: C=CC(=O)Cl.CC#N.CNCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(-c2cn(S(C)(=O)=O)c3ccccc23)n1.CS(=O)(=O)O.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Cc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1N.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Cc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1NC(=O)C=C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Cc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1NC(=O)C=C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Cc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/2C29H34N6O4S.C26H30N6O5S.C26H32N6O3S.C21H17FN4O5S.C5H14N2.C3H3ClO.C2H3N.CH4O3S.CH4O/c2*1-7-29(36)32-24-16-20(27(39-5)18-26(24)34(4)15-14-33(2)3)17-28-30-13-12-23(31-28)22-19-35(40(6,37)38)25-11-9-8-10-21(22)25;1-29(2)12-13-30(3)23-16-25(37-4)18(14-24(23)32(33)34)15-26-27-11-10-21(28-26)20-17-31(38(5,35)36)22-9-7-6-8-19(20)22;1-30(2)12-13-31(3)24-16-25(35-4)18(14-21(24)27)15-26-28-11-10-22(29-26)20-17-32(36(5,33)34)23-9-7-6-8-19(20)23;1-31-20-11-16(22)19(26(27)28)9-13(20)10-21-23-8-7-17(24-21)15-12-25(32(2,29)30)18-6-4-3-5-14(15)18;1-6-4-5-7(2)3;1-2-3(4)5;1-2-3;1-5(2,3)4;1-2/h2*7-13,16,18-19H,1,14-15,17H2,2-6H3,(H,32,36);6-11,14,16-17H,12-13,15H2,1-5H3;6-11,14,16-17H,12-13,15,27H2,1-5H3;3-9,11-12H,10H2,1-2H3;6H,4-5H2,1-3H3;2H,1H2;1H3;1H3,(H,2,3,4);2H,1H3/i2*2D3;2*1D3
• InChIKey: RREBCZWYNUKKLE-HQARBMSPSA-N
• XLogP: 17.65
• TPSA: 697.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 55
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3003.09
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The IUPAC name of acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine (CID 160511574) is acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine.

What is the SMILES notation for acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The canonical SMILES for acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is C=CC(=O)Cl.CC#N.CNCCN(C)C.CO.COc1cc(F)c([N+](=O)[O-])cc1Cc1nccc(-c2cn(S(C)(=O)=O)c3ccccc23)n1.CS(=O)(=O)O.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Cc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1N.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Cc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1NC(=O)C=C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Cc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1NC(=O)C=C.[2H]C([2H])([2H])N(C)CCN(C)c1cc(OC)c(Cc2nccc(-c3cn(S(C)(=O)=O)c4ccccc34)n2)cc1[N+](=O)[O-].

What is the InChIKey of acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

The InChIKey is RREBCZWYNUKKLE-HQARBMSPSA-N. The full InChI is InChI=1S/2C29H34N6O4S.C26H30N6O5S.C26H32N6O3S.C21H17FN4O5S.C5H14N2.C3H3ClO.C2H3N.CH4O3S.CH4O/c2*1-7-29(36)32-24-16-20(27(39-5)18-26(24)34(4)15-14-33(2)3)17-28-30-13-12-23(31-28)22-19-35(40(6,37)38)25-11-9-8-10-21(22)25;1-29(2)12-13-30(3)23-16-25(37-4)18(14-24(23)32(33)34)15-26-27-11-10-21(28-26)20-17-31(38(5,35)36)22-9-7-6-8-19(20)22;1-30(2)12-13-31(3)24-16-25(35-4)18(14-21(24)27)15-26-28-11-10-22(29-26)20-17-32(36(5,33)34)23-9-7-6-8-19(20)23;1-31-20-11-16(22)19(26(27)28)9-13(20)10-21-23-8-7-17(24-21)15-12-25(32(2,29)30)18-6-4-3-5-14(15)18;1-6-4-5-7(2)3;1-2-3(4)5;1-2-3;1-5(2,3)4;1-2/h2*7-13,16,18-19H,1,14-15,17H2,2-6H3,(H,32,36);6-11,14,16-17H,12-13,15H2,1-5H3;6-11,14,16-17H,12-13,15,27H2,1-5H3;3-9,11-12H,10H2,1-2H3;6H,4-5H2,1-3H3;2H,1H2;1H3;1H3,(H,2,3,4);2H,1H3/i2*2D3;2*1D3;;;;;;.

What are the key properties of acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine?

acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 3003.09 g/mol, XLogP of 17.65, 55 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;3-[2-[(4-fluoro-2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-yl]-1-methylsulfonylindole;methanesulfonic acid;methanol;4-methoxy-2-N-methyl-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-N-[2-[methyl(trideuteriomethyl)amino]ethyl]benzene-1,2-diamine;bis(N-[4-methoxy-2-[methyl-[2-[methyl(trideuteriomethyl)amino]ethyl]amino]-5-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide);N-[5-methoxy-4-[[4-(1-methylsulfonylindol-3-yl)pyrimidin-2-yl]methyl]-2-nitrophenyl]-N,N'-dimethyl-N'-(trideuteriomethyl)ethane-1,2-diamine;prop-2-enoyl chloride;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 160511574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).