[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

C106H148B4N20O13Si2 — CID 157233154

IUPAC[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
SMILESC.C.C.C.C.CB(O)N1CCN(c2ccc([N+](=O)[O-])c(N)n2)CC1.CB(O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.CB(O)N1CCN(c2ccc3nc(-c4ccc(O)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.CB(O)N1CCN(c2ccc3nc(-c4ccc(OCc5ccccc5)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H40BN5O3Si.C24H26BN5O2.C23H34BN5O3Si.C14H12O2.C10H16BN5O3.5CH4/c1-31(37)35-18-16-34(17-19-35)28-15-14-27-30(33-28)36(23-38-20-21-40(2,3)4)29(32-27)25-10-12-26(13-11-25)39-22-24-8-6-5-7-9-24;1-25(31)30-15-13-29(14-16-30)22-12-11-21-24(27-22)28-23(26-21)19-7-9-20(10-8-19)32-17-18-5-3-2-4-6-18;1-24(31)28-13-11-27(12-14-28)21-10-9-20-23(26-21)29(17-32-15-16-33(2,3)4)22(25-20)18-5-7-19(30)8-6-18;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-11(17)15-6-4-14(5-7-15)9-3-2-8(16(18)19)10(12)13-9;;;;;/h5-15,37H,16-23H2,1-4H3;2-12,31H,13-17H2,1H3,(H,26,27,28);5-10,30-31H,11-17H2,1-4H3;1-10H,11H2;2-3,17H,4-7H2,1H3,(H2,12,13);5*1H4
InChIKeyAUIHKBVCNPJEGC-UHFFFAOYSA-N
MW2009.90 g/mol
LogP18.07
Rot. Bonds32

About [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

[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 (PubChem CID 157233154) has the molecular formula C106H148B4N20O13Si2 and a molecular weight of 2009.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157233154
Molecular FormulaC106H148B4N20O13Si2
Molecular Weight2009.90 g/mol
Exact Mass2009.14
IUPAC Name[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
SMILESC.C.C.C.C.CB(O)N1CCN(c2ccc([N+](=O)[O-])c(N)n2)CC1.CB(O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.CB(O)N1CCN(c2ccc3nc(-c4ccc(O)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.CB(O)N1CCN(c2ccc3nc(-c4ccc(OCc5ccccc5)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.O=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H40BN5O3Si.C24H26BN5O2.C23H34BN5O3Si.C14H12O2.C10H16BN5O3.5CH4/c1-31(37)35-18-16-34(17-19-35)28-15-14-27-30(33-28)36(23-38-20-21-40(2,3)4)29(32-27)25-10-12-26(13-11-25)39-22-24-8-6-5-7-9-24;1-25(31)30-15-13-29(14-16-30)22-12-11-21-24(27-22)28-23(26-21)19-7-9-20(10-8-19)32-17-18-5-3-2-4-6-18;1-24(31)28-13-11-27(12-14-28)21-10-9-20-23(26-21)29(17-32-15-16-33(2,3)4)22(25-20)18-5-7-19(30)8-6-18;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-11(17)15-6-4-14(5-7-15)9-3-2-8(16(18)19)10(12)13-9;;;;;/h5-15,37H,16-23H2,1-4H3;2-12,31H,13-17H2,1H3,(H,26,27,28);5-10,30-31H,11-17H2,1-4H3;1-10H,11H2;2-3,17H,4-7H2,1H3,(H2,12,13);5*1H4
InChIKeyAUIHKBVCNPJEGC-UHFFFAOYSA-N
XLogP18.07
TPSA375.33 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds32
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002009.90
LogP ≤ 518.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C.C.C.C.C.CB(O)N1CCN(c2ccc([N+](=O)[O-])c(N)n2)CC1.CB(O)N1CCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.CB(O)N1CCN(c2ccc3nc(-c4ccc(O)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.CB(O)N1CCN(c2ccc3nc(-c4ccc(OCc5ccccc5)cc4)n(COCC[Si](C)(C)C)c3n2)CC1.O=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [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?
The InChIKey is AUIHKBVCNPJEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BN5O3Si.C24H26BN5O2.C23H34BN5O3Si.C14H12O2.C10H16BN5O3.5CH4/c1-31(37)35-18-16-34(17-19-35)28-15-14-27-30(33-28)36(23-38-20-21-40(2,3)4)29(32-27)25-10-12-26(13-11-25)39-22-24-8-6-5-7-9-24;1-25(31)30-15-13-29(14-16-30)22-12-11-21-24(27-22)28-23(26-21)19-7-9-20(10-8-19)32-17-18-5-3-2-4-6-18;1-24(31)28-13-11-27(12-14-28)21-10-9-20-23(26-21)29(17-32-15-16-33(2,3)4)22(25-20)18-5-7-19(30)8-6-18;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;1-11(17)15-6-4-14(5-7-15)9-3-2-8(16(18)19)10(12)13-9;;;;;/h5-15,37H,16-23H2,1-4H3;2-12,31H,13-17H2,1H3,(H,26,27,28);5-10,30-31H,11-17H2,1-4H3;1-10H,11H2;2-3,17H,4-7H2,1H3,(H2,12,13);5*1H4.
What are the key properties of [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?
[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 has a molecular weight of 2009.90 g/mol, XLogP of 18.07, 32 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157233154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).