sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide

C86H100IN22NaO12 — CID 158945237

IUPACsodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.NC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.O=C(O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.[2H]CI.[Na+].[OH-]
InChIInChI=1S/C29H33N7O4.C28H32N8O3.C28H31N7O4.CH3I.Na.H2O/c1-38-28(37)21-2-5-23(6-3-21)31-27-19-25(32-29(33-27)35-12-16-40-17-13-35)22-4-7-24-26(18-22)36(20-30-24)9-8-34-10-14-39-15-11-34;29-27(37)20-1-4-22(5-2-20)31-26-18-24(32-28(33-26)35-11-15-39-16-12-35)21-3-6-23-25(17-21)36(19-30-23)8-7-34-9-13-38-14-10-34;36-27(37)20-1-4-22(5-2-20)30-26-18-24(31-28(32-26)34-11-15-39-16-12-34)21-3-6-23-25(17-21)35(19-29-23)8-7-33-9-13-38-14-10-33;1-2;;/h2-7,18-20H,8-17H2,1H3,(H,31,32,33);1-6,17-19H,7-16H2,(H2,29,37)(H,31,32,33);1-6,17-19H,7-16H2,(H,36,37)(H,30,31,32);1H3;;1H2/q;;;;+1;/p-1/i;;;1D;;
InChIKeyJKSXNFZRDJXBJY-DLWAKCFRSA-M
MW1784.79 g/mol
LogP6.68
Rot. Bonds24

About sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide

sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide (PubChem CID 158945237) has the molecular formula C86H100IN22NaO12 and a molecular weight of 1784.79 g/mol. Its IUPAC name is sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide
PubChem CID158945237
Molecular FormulaC86H100IN22NaO12
Molecular Weight1784.79 g/mol
Exact Mass1783.69
IUPAC Namesodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.NC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.O=C(O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.[2H]CI.[Na+].[OH-]
InChIInChI=1S/C29H33N7O4.C28H32N8O3.C28H31N7O4.CH3I.Na.H2O/c1-38-28(37)21-2-5-23(6-3-21)31-27-19-25(32-29(33-27)35-12-16-40-17-13-35)22-4-7-24-26(18-22)36(20-30-24)9-8-34-10-14-39-15-11-34;29-27(37)20-1-4-22(5-2-20)31-26-18-24(32-28(33-26)35-11-15-39-16-12-35)21-3-6-23-25(17-21)36(19-30-23)8-7-34-9-13-38-14-10-34;36-27(37)20-1-4-22(5-2-20)30-26-18-24(31-28(32-26)34-11-15-39-16-12-34)21-3-6-23-25(17-21)35(19-29-23)8-7-33-9-13-38-14-10-33;1-2;;/h2-7,18-20H,8-17H2,1H3,(H,31,32,33);1-6,17-19H,7-16H2,(H2,29,37)(H,31,32,33);1-6,17-19H,7-16H2,(H,36,37)(H,30,31,32);1H3;;1H2/q;;;;+1;/p-1/i;;;1D;;
InChIKeyJKSXNFZRDJXBJY-DLWAKCFRSA-M
XLogP6.68
TPSA378.40 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001784.79
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide with MolForge

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Related Compounds

3,3-Difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde
CID 157088310
N-(2-aminophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzamide;benzene-1,2-diamine;ethyl 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzoate;ethyl 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoate;N-hydroxy-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzamide;4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]benzoic acid;4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)-(2,2,2-trifluoroethyl)amino]-N-(oxan-2-yloxy)benzamide
CID 158779810
CID 163839176
CID 163839176
Ethyl 1-[2-(morpholin-4-yl)ethyl]-2-[4-(morpholin-4-yl)phenyl]-1H-1,3-benzimidazole-5-carboxylate
CID 139081444
Ethyl 2-[4-(morpholin-4-yl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,3-benzimidazole-5-carboxylate monohydrate
CID 139084608
methyl 2-(4'-ethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,1'-cyclohexane]-7-yl)-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 139176016
9-Morpholin-4-yl-18-pyrrolidin-1-yl-10,17-diaza-8,19-diazoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2,4,6,8,11(16),12,14,18,20,22-undecaene-13-carboxylic acid diperchlorate
CID 21838773
Methyl 18-morpholin-4-yl-9-pyrrolidin-1-yl-10,17-diaza-8,19-diazoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2,4,6,8,11(16),12,14,18,20,22-undecaene-13-carboxylate diperchlorate
CID 21838775
18-Morpholin-4-yl-9-pyrrolidin-1-yl-10,17-diaza-8,19-diazoniahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2,4,6,8,11(16),12,14,18,20,22-undecaene-13-carboxylic acid diperchlorate
CID 21838793
Methyl 4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoate;4-[[2-methyl-6-(morpholine-4-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 91398037
Methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate
CID 121272183
Methyl 4-[[6-(3-methylbenzimidazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121272188

Frequently Asked Questions

What is the IUPAC name of sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide?
The IUPAC name of sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide (CID 158945237) is sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide.
What is the SMILES notation for sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide?
The canonical SMILES for sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide is COC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.NC(=O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.O=C(O)c1ccc(Nc2cc(-c3ccc4ncn(CCN5CCOCC5)c4c3)nc(N3CCOCC3)n2)cc1.[2H]CI.[Na+].[OH-].
What is the InChIKey of sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide?
The InChIKey is JKSXNFZRDJXBJY-DLWAKCFRSA-M. The full InChI is InChI=1S/C29H33N7O4.C28H32N8O3.C28H31N7O4.CH3I.Na.H2O/c1-38-28(37)21-2-5-23(6-3-21)31-27-19-25(32-29(33-27)35-12-16-40-17-13-35)22-4-7-24-26(18-22)36(20-30-24)9-8-34-10-14-39-15-11-34;29-27(37)20-1-4-22(5-2-20)31-26-18-24(32-28(33-26)35-11-15-39-16-12-35)21-3-6-23-25(17-21)36(19-30-23)8-7-34-9-13-38-14-10-34;36-27(37)20-1-4-22(5-2-20)30-26-18-24(31-28(32-26)34-11-15-39-16-12-34)21-3-6-23-25(17-21)35(19-29-23)8-7-33-9-13-38-14-10-33;1-2;;/h2-7,18-20H,8-17H2,1H3,(H,31,32,33);1-6,17-19H,7-16H2,(H2,29,37)(H,31,32,33);1-6,17-19H,7-16H2,(H,36,37)(H,30,31,32);1H3;;1H2/q;;;;+1;/p-1/i;;;1D;;.
What are the key properties of sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide?
sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide has a molecular weight of 1784.79 g/mol, XLogP of 6.68, 24 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;deuterio(iodo)methane;methyl 4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoate;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzamide;4-[[2-morpholin-4-yl-6-[3-(2-morpholin-4-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid;hydroxide is sourced from PubChem (CID 158945237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).