sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride

C84H114Cl3FN25NaO9 — CID 157188722

About sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride

sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride (PubChem CID 157188722) has the molecular formula C84H114Cl3FN25NaO9 and a molecular weight of 1766.35 g/mol. Its IUPAC name is sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride.

Molecular Properties

• Compound Name: sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride
• PubChem CID: 157188722
• Molecular Formula: C84H114Cl3FN25NaO9
• Molecular Weight: 1766.35 g/mol
• Exact Mass: 1763.82
• IUPAC Name: sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride
• SMILES: C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C.CC#N.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1.COc1cc(N(C)CCN(C)C)c(NC(=O)CCCl)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1.F.O.O.O=C(Cl)CCCl.[H][H].[Na+].[OH-]
• InChI: InChI=1S/C27H33ClN8O2.C27H32N8O2.C24H30N8O.C3H4Cl2O.C2H3N.CH4.FH.Na.3H2O.H2/c1-18-7-6-12-36-23(17-30-26(18)36)19-9-11-29-27(32-19)33-21-15-20(31-25(37)8-10-28)22(16-24(21)38-5)35(4)14-13-34(2)3;1-7-25(36)30-20-15-21(24(37-6)16-22(20)34(5)14-13-33(3)4)32-27-28-11-10-19(31-27)23-17-29-26-18(2)9-8-12-35(23)26;1-16-7-6-10-32-21(15-27-23(16)32)18-8-9-26-24(28-18)29-19-13-17(25)20(14-22(19)33-5)31(4)12-11-30(2)3;4-2-1-3(5)6;1-2-3;;;;;;;/h6-7,9,11-12,15-17H,8,10,13-14H2,1-5H3,(H,31,37)(H,29,32,33);7-12,15-17H,1,13-14H2,2-6H3,(H,30,36)(H,28,31,32);6-10,13-15H,11-12,25H2,1-5H3,(H,26,28,29);1-2H2;1H3;1H4;1H;;3*1H2;1H/q;;;;;;;+1;;;;/p-1
• InChIKey: LOZCVRVHQGHMLK-UHFFFAOYSA-M
• XLogP: 9.95
• TPSA: 430.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.35
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride?

The IUPAC name of sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride (CID 157188722) is sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride.

What is the SMILES notation for sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride?

The canonical SMILES for sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride is C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C.CC#N.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1.COc1cc(N(C)CCN(C)C)c(NC(=O)CCCl)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1.F.O.O.O=C(Cl)CCCl.[H][H].[Na+].[OH-].

What is the InChIKey of sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride?

The InChIKey is LOZCVRVHQGHMLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33ClN8O2.C27H32N8O2.C24H30N8O.C3H4Cl2O.C2H3N.CH4.FH.Na.3H2O.H2/c1-18-7-6-12-36-23(17-30-26(18)36)19-9-11-29-27(32-19)33-21-15-20(31-25(37)8-10-28)22(16-24(21)38-5)35(4)14-13-34(2)3;1-7-25(36)30-20-15-21(24(37-6)16-22(20)34(5)14-13-33(3)4)32-27-28-11-10-19(31-27)23-17-29-26-18(2)9-8-12-35(23)26;1-16-7-6-10-32-21(15-27-23(16)32)18-8-9-26-24(28-18)29-19-13-17(25)20(14-22(19)33-5)31(4)12-11-30(2)3;4-2-1-3(5)6;1-2-3;;;;;;;/h6-7,9,11-12,15-17H,8,10,13-14H2,1-5H3,(H,31,37)(H,29,32,33);7-12,15-17H,1,13-14H2,2-6H3,(H,30,36)(H,28,31,32);6-10,13-15H,11-12,25H2,1-5H3,(H,26,28,29);1-2H2;1H3;1H4;1H;;3*1H2;1H/q;;;;;;;+1;;;;/p-1.

What are the key properties of sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride?

sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride has a molecular weight of 1766.35 g/mol, XLogP of 9.95, 31 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;acetonitrile;3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;methane;molecular hydrogen;hydroxide;dihydrate;hydrofluoride is sourced from PubChem (CID 157188722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).