Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate

C₉₅H₁₃₀ClN₂₄NaO₁₁ — CID 158860138

About Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate

Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate (PubChem CID 158860138) has the molecular formula C₉₅H₁₃₀ClN₂₄NaO₁₁ and a molecular weight of 1842.68 g/mol. Its IUPAC name is sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate.

Molecular Properties

• Compound Name: Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate
• PubChem CID: 158860138
• Molecular Formula: C₉₅H₁₃₀ClN₂₄NaO₁₁
• Molecular Weight: 1842.68 g/mol
• Exact Mass: 1840.99
• IUPAC Name: sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate
• SMILES: C.C.C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C.CCCCO.COc1cc(N(C)CCN(C)C)c(NC(=O)CCCl)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1.O.O=C(O)c1ccccc1.[H][H].[Na+].[OH-]
• InChI: InChI=1S/C27H33ClN8O2.2C27H32N8O2.C7H6O2.C4H10O.3CH4.Na.2H2O.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;2*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;8-7(9)6-4-2-1-3-5-6;1-2-3-4-5;;;;;;;/h6-7,9,11-12,15-17H,8,10,13-14H2,1-5H3,(H,31,37)(H,29,32,33);2*7-12,15-17H,1,13-14H2,2-6H3,(H,30,36)(H,28,31,32);1-5H,(H,8,9);5H,2-4H2,1H3;3*1H4;;2*1H2;1H/q;;;;;;;;+1;;;/p-1
• InChIKey: DCCPMVVXNDLOTB-UHFFFAOYSA-M
• XLogP: 12.69
• TPSA: 418.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.68
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate?

The IUPAC name of Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate (CID 158860138) is sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate.

What is the SMILES notation for Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate?

The canonical SMILES for Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate is C.C.C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C.CCCCO.COc1cc(N(C)CCN(C)C)c(NC(=O)CCCl)cc1Nc1nccc(-c2cnc3c(C)cccn23)n1.O.O=C(O)c1ccccc1.[H][H].[Na+].[OH-].

What is the InChIKey of Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate?

The InChIKey is DCCPMVVXNDLOTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33ClN8O2.2C27H32N8O2.C7H6O2.C4H10O.3CH4.Na.2H2O.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;2*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;8-7(9)6-4-2-1-3-5-6;1-2-3-4-5;;;;;;;/h6-7,9,11-12,15-17H,8,10,13-14H2,1-5H3,(H,31,37)(H,29,32,33);2*7-12,15-17H,1,13-14H2,2-6H3,(H,30,36)(H,28,31,32);1-5H,(H,8,9);5H,2-4H2,1H3;3*1H4;;2*1H2;1H/q;;;;;;;;+1;;;/p-1.

What are the key properties of Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate?

Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate has a molecular weight of 1842.68 g/mol, XLogP of 12.69, 34 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;benzoic acid;butan-1-ol;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;bis(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;hydrate is sourced from PubChem (CID 158860138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158860138 — identifiers, structure, computed properties (public domain)

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