methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid

C95H94N16O13 — CID 158112594

IUPACmethyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NCc2cccc(C)c2)nc1.COC(=O)c1ccc2nc(-c3ccc(NCc4cccc(C)c4)nc3)[nH]c2c1.Cc1cccc(C=O)c1.Cc1cccc(CNc2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cn2)c1.Cc1cccc(CNc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C22H20N4O2.C21H18N4O2.C15H16N2O2.C14H14N2O2.C8H10N2O2.C8H8O.C7H8N2O2/c1-14-4-3-5-15(10-14)12-23-20-9-7-17(13-24-20)21-25-18-8-6-16(22(27)28-2)11-19(18)26-21;1-13-3-2-4-14(9-13)11-22-19-8-6-16(12-23-19)20-24-17-7-5-15(21(26)27)10-18(17)25-20;1-11-4-3-5-12(8-11)9-16-14-7-6-13(10-17-14)15(18)19-2;1-10-3-2-4-11(7-10)8-15-13-6-5-12(9-16-13)14(17)18;1-12-8(11)5-2-3-6(9)7(10)4-5;1-7-3-2-4-8(5-7)6-9;1-11-7(10)5-2-3-6(8)9-4-5/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,26);2-10,12H,11H2,1H3,(H,22,23)(H,24,25)(H,26,27);3-8,10H,9H2,1-2H3,(H,16,17);2-7,9H,8H2,1H3,(H,15,16)(H,17,18);2-4H,9-10H2,1H3;2-6H,1H3;2-4H,1H3,(H2,8,9)
InChIKeyFQPSCQNVBIPPPZ-UHFFFAOYSA-N
MW1667.90 g/mol
LogP16.96
Rot. Bonds21

About methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid

methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 158112594) has the molecular formula C95H94N16O13 and a molecular weight of 1667.90 g/mol. Its IUPAC name is methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Namemethyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID158112594
Molecular FormulaC95H94N16O13
Molecular Weight1667.90 g/mol
Exact Mass1666.72
IUPAC Namemethyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NCc2cccc(C)c2)nc1.COC(=O)c1ccc2nc(-c3ccc(NCc4cccc(C)c4)nc3)[nH]c2c1.Cc1cccc(C=O)c1.Cc1cccc(CNc2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cn2)c1.Cc1cccc(CNc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C22H20N4O2.C21H18N4O2.C15H16N2O2.C14H14N2O2.C8H10N2O2.C8H8O.C7H8N2O2/c1-14-4-3-5-15(10-14)12-23-20-9-7-17(13-24-20)21-25-18-8-6-16(22(27)28-2)11-19(18)26-21;1-13-3-2-4-14(9-13)11-22-19-8-6-16(12-23-19)20-24-17-7-5-15(21(26)27)10-18(17)25-20;1-11-4-3-5-12(8-11)9-16-14-7-6-13(10-17-14)15(18)19-2;1-10-3-2-4-11(7-10)8-15-13-6-5-12(9-16-13)14(17)18;1-12-8(11)5-2-3-6(9)7(10)4-5;1-7-3-2-4-8(5-7)6-9;1-11-7(10)5-2-3-6(8)9-4-5/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,26);2-10,12H,11H2,1H3,(H,22,23)(H,24,25)(H,26,27);3-8,10H,9H2,1-2H3,(H,16,17);2-7,9H,8H2,1H3,(H,15,16)(H,17,18);2-4H,9-10H2,1H3;2-6H,1H3;2-4H,1H3,(H2,8,9)
InChIKeyFQPSCQNVBIPPPZ-UHFFFAOYSA-N
XLogP16.96
TPSA444.86 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001667.90
LogP ≤ 516.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-amino-5-(3-phenylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 44528696
methyl 1-[5-[3-[[2-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carbonyl]amino]phenyl]-2-pyridinyl]-2-methylbenzimidazole-5-carboxylate
CID 137632770
methyl 2-[2-amino-5-(3-fluoro-5-methylphenyl)-4-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 135329444
methyl 7-(dibenzylamino)-2-[3-(6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-2-yl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635255
methyl 7-(dibenzylamino)-2-(4-fluoro-2,3-dimethylbenzimidazol-5-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635263
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
CID 163839176
CID 163839176
2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid
CID 139212872
1-Cyclohexyl-2-[3-[[2-(pyridin-3-ylmethylamino)anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515491
methyl 2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 24751483
benzyl 2-[6-[2-[2-[1-phenylmethoxycarbonyl-4-(pyridine-4-carbonyl)piperazin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]-4-(pyridine-4-carbonyl)piperazine-1-carboxylate
CID 44814556
2-[[5-[(6-carboxy-1H-benzimidazol-2-yl)amino]-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-2-yl]amino]-3H-benzimidazole-5-carboxylic acid
CID 57181686

Frequently Asked Questions

What is the IUPAC name of methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid (CID 158112594) is methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid is COC(=O)c1ccc(N)c(N)c1.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(NCc2cccc(C)c2)nc1.COC(=O)c1ccc2nc(-c3ccc(NCc4cccc(C)c4)nc3)[nH]c2c1.Cc1cccc(C=O)c1.Cc1cccc(CNc2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)cn2)c1.Cc1cccc(CNc2ccc(C(=O)O)cn2)c1.
What is the InChIKey of methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is FQPSCQNVBIPPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2.C21H18N4O2.C15H16N2O2.C14H14N2O2.C8H10N2O2.C8H8O.C7H8N2O2/c1-14-4-3-5-15(10-14)12-23-20-9-7-17(13-24-20)21-25-18-8-6-16(22(27)28-2)11-19(18)26-21;1-13-3-2-4-14(9-13)11-22-19-8-6-16(12-23-19)20-24-17-7-5-15(21(26)27)10-18(17)25-20;1-11-4-3-5-12(8-11)9-16-14-7-6-13(10-17-14)15(18)19-2;1-10-3-2-4-11(7-10)8-15-13-6-5-12(9-16-13)14(17)18;1-12-8(11)5-2-3-6(9)7(10)4-5;1-7-3-2-4-8(5-7)6-9;1-11-7(10)5-2-3-6(8)9-4-5/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,26);2-10,12H,11H2,1H3,(H,22,23)(H,24,25)(H,26,27);3-8,10H,9H2,1-2H3,(H,16,17);2-7,9H,8H2,1H3,(H,15,16)(H,17,18);2-4H,9-10H2,1H3;2-6H,1H3;2-4H,1H3,(H2,8,9).
What are the key properties of methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid?
methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 1667.90 g/mol, XLogP of 16.96, 21 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-aminopyridine-3-carboxylate;3-methylbenzaldehyde;methyl 3,4-diaminobenzoate;methyl 6-[(3-methylphenyl)methylamino]pyridine-3-carboxylate;methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate;6-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid;2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158112594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).