3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine

C124H124B2N38O3 — CID 159522373

IUPAC3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine
SMILESCB1OC(CN)c2cc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)ccc21.CCC(=O)N1N=Cc2cc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)ccc2B1O.CCc1cncc(CCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1.Cc1cccc(-c2[nH]c(CCC3CCCCC3C)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(CNc3cccc4c3C(N)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C26H24BN9O2.C25H25BN8O.C25H24N8.C24H23N7.C24H28N6/c1-3-24(37)36-27(38)20-9-8-19(11-18(20)12-30-36)28-13-22-33-25(17-7-10-23-29-15-31-35(23)14-17)26(34-22)21-6-4-5-16(2)32-21;1-15-4-3-5-20(31-15)25-24(16-6-9-23-29-14-30-34(23)13-16)32-22(33-25)12-28-17-7-8-19-18(10-17)21(11-27)35-26(19)2;1-15-4-2-7-20(30-15)25-24(17-9-11-22-28-14-29-33(22)13-17)31-21(32-25)12-27-19-6-3-5-16-8-10-18(26)23(16)19;1-3-17-11-18(13-25-12-17)7-9-21-29-23(19-8-10-22-26-15-27-31(22)14-19)24(30-21)20-6-4-5-16(2)28-20;1-16-6-3-4-8-18(16)10-12-21-28-23(19-11-13-22-25-15-26-30(22)14-19)24(29-21)20-9-5-7-17(2)27-20/h4-12,14-15,28,38H,3,13H2,1-2H3,(H,33,34);3-10,13-14,21,28H,11-12,27H2,1-2H3,(H,32,33);2-7,9,11,13-14,18,27H,8,10,12,26H2,1H3,(H,31,32);4-6,8,10-15H,3,7,9H2,1-2H3,(H,29,30);5,7,9,11,13-16,18H,3-4,6,8,10,12H2,1-2H3,(H,28,29)
InChIKeyMBYSGAAKCMSBMO-UHFFFAOYSA-N
MW2216.24 g/mol
LogP18.86
Rot. Bonds28

About 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine

3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine (PubChem CID 159522373) has the molecular formula C124H124B2N38O3 and a molecular weight of 2216.24 g/mol. Its IUPAC name is 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine.

Molecular Properties

Compound Name3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine
PubChem CID159522373
Molecular FormulaC124H124B2N38O3
Molecular Weight2216.24 g/mol
Exact Mass2215.09
IUPAC Name3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine
SMILESCB1OC(CN)c2cc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)ccc21.CCC(=O)N1N=Cc2cc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)ccc2B1O.CCc1cncc(CCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1.Cc1cccc(-c2[nH]c(CCC3CCCCC3C)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(CNc3cccc4c3C(N)CC4)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C26H24BN9O2.C25H25BN8O.C25H24N8.C24H23N7.C24H28N6/c1-3-24(37)36-27(38)20-9-8-19(11-18(20)12-30-36)28-13-22-33-25(17-7-10-23-29-15-31-35(23)14-17)26(34-22)21-6-4-5-16(2)32-21;1-15-4-3-5-20(31-15)25-24(16-6-9-23-29-14-30-34(23)13-16)32-22(33-25)12-28-17-7-8-19-18(10-17)21(11-27)35-26(19)2;1-15-4-2-7-20(30-15)25-24(17-9-11-22-28-14-29-33(22)13-17)31-21(32-25)12-27-19-6-3-5-16-8-10-18(26)23(16)19;1-3-17-11-18(13-25-12-17)7-9-21-29-23(19-8-10-22-26-15-27-31(22)14-19)24(30-21)20-6-4-5-16(2)28-20;1-16-6-3-4-8-18(16)10-12-21-28-23(19-11-13-22-25-15-26-30(22)14-19)24(29-21)20-9-5-7-17(2)27-20/h4-12,14-15,28,38H,3,13H2,1-2H3,(H,33,34);3-10,13-14,21,28H,11-12,27H2,1-2H3,(H,32,33);2-7,9,11,13-14,18,27H,8,10,12,26H2,1H3,(H,31,32);4-6,8,10-15H,3,7,9H2,1-2H3,(H,29,30);5,7,9,11,13-16,18H,3-4,6,8,10,12H2,1-2H3,(H,28,29)
InChIKeyMBYSGAAKCMSBMO-UHFFFAOYSA-N
XLogP18.86
TPSA521.95 Ų
H-Bond Donors11
H-Bond Acceptors35
Rotatable Bonds28
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002216.24
LogP ≤ 518.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-(2-cyclohexylethyl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[4-(2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine;6-[2-[2-(3-ethylphenyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;2-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-inden-4-amine;bis(2-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-inden-5-amine);6-[5-(6-methyl-2-pyridinyl)-2-[2-(oxan-3-yl)ethyl]-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;4-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-2,4-diamine;6-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,6-diamine
CID 159812108
3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine
CID 159522374
2-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzamide
CID 54767249
N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,2,3,4-tetrahydroquinolin-6-amine
CID 139569355
4-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766469
1-methyl-2,3-dihydro-1H-indene;N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-inden-2-amine;molecular hydrogen
CID 153349881
2-fluoro-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766013
6-[2-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 157418310
2-N'-tert-butyl-2-N-methyl-5-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1,3-dihydroindene-2,2,5-triamine
CID 156686998
3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-5-(pyrrolidin-1-ylmethyl)benzonitrile
CID 58577987
(1S)-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-1-phenylethanamine
CID 155582412
N-[[5-(6-methyl-2-pyridinyl)-4-[2-[3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]cycloheptanamine
CID 139569470

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine?
The IUPAC name of 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine (CID 159522373) is 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine.
What is the SMILES notation for 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine?
The canonical SMILES for 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine is CB1OC(CN)c2cc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)ccc21.CCC(=O)N1N=Cc2cc(NCc3nc(-c4ccc5ncnn5c4)c(-c4cccc(C)n4)[nH]3)ccc2B1O.CCc1cncc(CCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1.Cc1cccc(-c2[nH]c(CCC3CCCCC3C)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(CNc3cccc4c3C(N)CC4)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine?
The InChIKey is MBYSGAAKCMSBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BN9O2.C25H25BN8O.C25H24N8.C24H23N7.C24H28N6/c1-3-24(37)36-27(38)20-9-8-19(11-18(20)12-30-36)28-13-22-33-25(17-7-10-23-29-15-31-35(23)14-17)26(34-22)21-6-4-5-16(2)32-21;1-15-4-3-5-20(31-15)25-24(16-6-9-23-29-14-30-34(23)13-16)32-22(33-25)12-28-17-7-8-19-18(10-17)21(11-27)35-26(19)2;1-15-4-2-7-20(30-15)25-24(17-9-11-22-28-14-29-33(22)13-17)31-21(32-25)12-27-19-6-3-5-16-8-10-18(26)23(16)19;1-3-17-11-18(13-25-12-17)7-9-21-29-23(19-8-10-22-26-15-27-31(22)14-19)24(30-21)20-6-4-5-16(2)28-20;1-16-6-3-4-8-18(16)10-12-21-28-23(19-11-13-22-25-15-26-30(22)14-19)24(29-21)20-9-5-7-17(2)27-20/h4-12,14-15,28,38H,3,13H2,1-2H3,(H,33,34);3-10,13-14,21,28H,11-12,27H2,1-2H3,(H,32,33);2-7,9,11,13-14,18,27H,8,10,12,26H2,1H3,(H,31,32);4-6,8,10-15H,3,7,9H2,1-2H3,(H,29,30);5,7,9,11,13-16,18H,3-4,6,8,10,12H2,1-2H3,(H,28,29).
What are the key properties of 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine?
3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine has a molecular weight of 2216.24 g/mol, XLogP of 18.86, 28 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-methyl-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-3H-2,1-benzoxaborol-5-amine;6-[2-[2-(5-ethyl-3-pyridinyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;1-[1-hydroxy-6-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]-2,3,1-benzodiazaborinin-2-yl]propan-1-one;6-[2-[2-(2-methylcyclohexyl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;7-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-2,3-dihydro-1H-indene-1,7-diamine is sourced from PubChem (CID 159522373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).