[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine

C85H110B3BrN20O11 — CID 157489112

IUPAC[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine
SMILESC.C.C.C.CB(O)N1CCN(c2cnc(N)c([N+](=O)[O-])c2)CC1.CB(O)N1CCN(c2cnc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3c2)CC1.CB(O)N1CCNCC1.Nc1ncc(Br)cc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1.c1ccc(COc2ccc(-c3nc4ncc(N5CCNCC5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C24H26BN5O2.C23H23N5O.C14H12O2.C10H16BN5O3.C5H13BN2O.C5H4BrN3O2.4CH4/c1-25(31)30-13-11-29(12-14-30)20-15-22-24(26-16-20)28-23(27-22)19-7-9-21(10-8-19)32-17-18-5-3-2-4-6-18;1-2-4-17(5-3-1)16-29-20-8-6-18(7-9-20)22-26-21-14-19(15-25-23(21)27-22)28-12-10-24-11-13-28;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-11(17)15-4-2-14(3-5-15)8-6-9(16(18)19)10(12)13-7-8;1-6(9)8-4-2-7-3-5-8;6-3-1-4(9(10)11)5(7)8-2-3;;;;/h2-10,15-16,31H,11-14,17H2,1H3,(H,26,27,28);1-9,14-15,24H,10-13,16H2,(H,25,26,27);1-10H,11H2;6-7,17H,2-5H2,1H3,(H2,12,13);7,9H,2-5H2,1H3;1-2H,(H2,7,8);4*1H4
InChIKeyBXBFHFFEFRHAJP-UHFFFAOYSA-N
MW1700.28 g/mol
LogP12.81
Rot. Bonds20

About [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine

[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine (PubChem CID 157489112) has the molecular formula C85H110B3BrN20O11 and a molecular weight of 1700.28 g/mol. Its IUPAC name is [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine
PubChem CID157489112
Molecular FormulaC85H110B3BrN20O11
Molecular Weight1700.28 g/mol
Exact Mass1698.81
IUPAC Name[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine
SMILESC.C.C.C.CB(O)N1CCN(c2cnc(N)c([N+](=O)[O-])c2)CC1.CB(O)N1CCN(c2cnc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3c2)CC1.CB(O)N1CCNCC1.Nc1ncc(Br)cc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1.c1ccc(COc2ccc(-c3nc4ncc(N5CCNCC5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C24H26BN5O2.C23H23N5O.C14H12O2.C10H16BN5O3.C5H13BN2O.C5H4BrN3O2.4CH4/c1-25(31)30-13-11-29(12-14-30)20-15-22-24(26-16-20)28-23(27-22)19-7-9-21(10-8-19)32-17-18-5-3-2-4-6-18;1-2-4-17(5-3-1)16-29-20-8-6-18(7-9-20)22-26-21-14-19(15-25-23(21)27-22)28-12-10-24-11-13-28;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-11(17)15-4-2-14(3-5-15)8-6-9(16(18)19)10(12)13-7-8;1-6(9)8-4-2-7-3-5-8;6-3-1-4(9(10)11)5(7)8-2-3;;;;/h2-10,15-16,31H,11-14,17H2,1H3,(H,26,27,28);1-9,14-15,24H,10-13,16H2,(H,25,26,27);1-10H,11H2;6-7,17H,2-5H2,1H3,(H2,12,13);7,9H,2-5H2,1H3;1-2H,(H2,7,8);4*1H4
InChIKeyBXBFHFFEFRHAJP-UHFFFAOYSA-N
XLogP12.81
TPSA396.19 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001700.28
LogP ≤ 512.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine with MolForge

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Related Compounds

1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride
CID 157085157
[4-(6-amino-5-nitro-2-pyridinyl)piperazin-1-yl]-methylborinic acid;[4-[2-(4-hydroxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]-methylborinic acid;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;methyl-[4-[2-(4-phenylmethoxyphenyl)-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]piperazin-1-yl]borinic acid;4-phenylmethoxybenzaldehyde
CID 157233154
3-bromo-4-phenylmethoxybenzaldehyde;2-(3-bromo-4-phenylmethoxyphenyl)-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine;tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;methane
CID 157451753
methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;4-phenylmethoxybenzaldehyde
CID 157720280
[4-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-methylborinic acid;6-chloro-3-nitropyridin-2-amine;[4-(5,6-diamino-2-pyridinyl)piperidin-1-yl]-methylborinic acid;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid;4-phenylmethoxybenzaldehyde
CID 157929626
1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate
CID 158789474
CID 159243282
CID 159243282
1-(6-amino-5-nitro-2-pyridinyl)-4-methylpiperidin-4-ol;6-chloro-3-nitropyridin-2-amine;(4-hydroxy-4-methylpiperidin-1-yl)-methylborinic acid;methane;methyl-(4-oxopiperidin-1-yl)borinic acid;4-methyl-1-[2-(4-phenylmethoxyphenyl)-3H-benzimidazol-5-yl]piperidin-4-ol;4-methylpiperidin-4-ol;4-phenylmethoxybenzaldehyde;hydrochloride
CID 159366141
6-bromo-3-[(4-ethoxyphenyl)methyl]imidazo[4,5-b]pyridine;5-bromo-N-[(4-ethoxyphenyl)methyl]-3-nitropyridin-2-amine;5-bromo-2-N-[(4-ethoxyphenyl)methyl]pyridine-2,3-diamine;2,5-dibromo-3-nitropyridine;dichlorotin;N,N-diethylethanamine;ethanol;(4-ethoxyphenyl)methanamine;3-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine;(4-ethylphenyl)methanamine
CID 159456493
1-(bromomethyl)-4-methylbenzene;tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;4-hydroxybenzaldehyde;methane;4-[(4-methylphenyl)methoxy]benzaldehyde;2-[4-[(4-methylphenyl)methoxy]phenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
CID 159467807
6-chloro-3-nitropyridin-2-amine;methane;3-nitro-6-pyridin-3-ylpyridin-2-amine;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyridine;pyridin-3-ylboronic acid
CID 159562109
1-bromo-4-(bromomethyl)benzene;1-bromo-4-(phenoxymethyl)benzene;methane;4-methyl-3-nitropyridin-2-amine;7-methyl-2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;4-methylpyridine-2,3-diamine;4-(phenoxymethyl)benzaldehyde
CID 159645450

Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine?
The IUPAC name of [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine (CID 157489112) is [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine is C.C.C.C.CB(O)N1CCN(c2cnc(N)c([N+](=O)[O-])c2)CC1.CB(O)N1CCN(c2cnc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3c2)CC1.CB(O)N1CCNCC1.Nc1ncc(Br)cc1[N+](=O)[O-].O=Cc1ccc(OCc2ccccc2)cc1.c1ccc(COc2ccc(-c3nc4ncc(N5CCNCC5)cc4[nH]3)cc2)cc1.
What is the InChIKey of [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine?
The InChIKey is BXBFHFFEFRHAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN5O2.C23H23N5O.C14H12O2.C10H16BN5O3.C5H13BN2O.C5H4BrN3O2.4CH4/c1-25(31)30-13-11-29(12-14-30)20-15-22-24(26-16-20)28-23(27-22)19-7-9-21(10-8-19)32-17-18-5-3-2-4-6-18;1-2-4-17(5-3-1)16-29-20-8-6-18(7-9-20)22-26-21-14-19(15-25-23(21)27-22)28-12-10-24-11-13-28;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-11(17)15-4-2-14(3-5-15)8-6-9(16(18)19)10(12)13-7-8;1-6(9)8-4-2-7-3-5-8;6-3-1-4(9(10)11)5(7)8-2-3;;;;/h2-10,15-16,31H,11-14,17H2,1H3,(H,26,27,28);1-9,14-15,24H,10-13,16H2,(H,25,26,27);1-10H,11H2;6-7,17H,2-5H2,1H3,(H2,12,13);7,9H,2-5H2,1H3;1-2H,(H2,7,8);4*1H4.
What are the key properties of [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine?
[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine has a molecular weight of 1700.28 g/mol, XLogP of 12.81, 20 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;5-bromo-3-nitropyridin-2-amine;methane;methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperazin-1-yl]borinic acid;methyl(piperazin-1-yl)borinic acid;4-phenylmethoxybenzaldehyde;2-(4-phenylmethoxyphenyl)-6-piperazin-1-yl-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 157489112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).