[3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine

C186H173N31O7 — CID 159320830

About [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine

[3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine (PubChem CID 159320830) has the molecular formula C186H173N31O7 and a molecular weight of 2954.64 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine.

Molecular Properties

• Compound Name: [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine
• PubChem CID: 159320830
• Molecular Formula: C186H173N31O7
• Molecular Weight: 2954.64 g/mol
• Exact Mass: 2952.41
• IUPAC Name: [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine
• SMILES: CNc1cc(/C(=C/C=O)c2cnn(Cc3cccc(C)c3)c2)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CNc1cc(/C(=C/CNCc2cccc(CO)c2)c2cnn(Cc3cccc(O)c3)c2)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CNc1cc(C(CCNCc2cccc(CO)c2)c2cnn(Cc3cccc(O)c3)c2)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CNc1cc(C2CCNCc3cccc(c3)COc3cccc(c3)Cn3cc2cn3)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.NCc1cccc(CO)c1
• InChI: InChI=1S/C47H45N7O2.C46H42N8O2.C46H42N8O.C39H33N7O.C8H11NO/c1-48-44-27-43(42(23-24-49-28-34-13-11-15-36(25-34)32-55)37-29-51-53(31-37)30-35-14-12-22-41(56)26-35)45-46(52-44)54(33-50-45)47(38-16-5-2-6-17-38,39-18-7-3-8-19-39)40-20-9-4-10-21-40;1-47-43-27-42(41(23-24-48-28-33-13-11-15-35(25-33)32-55)36-29-49-53(31-36)30-34-14-12-22-40(56)26-34)44-45(50-43)54(52-51-44)46(37-16-5-2-6-17-37,38-18-7-3-8-19-38)39-20-9-4-10-21-39;1-47-43-27-42(41-23-24-48-28-33-13-11-15-35(25-33)32-55-40-22-12-14-34(26-40)30-53-31-36(41)29-49-53)44-45(50-43)54(52-51-44)46(37-16-5-2-6-17-37,38-18-7-3-8-19-38)39-20-9-4-10-21-39;1-28-13-12-14-29(23-28)26-45-27-30(25-41-45)34(21-22-47)35-24-36(40-2)42-38-37(35)43-44-46(38)39(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33;9-5-7-2-1-3-8(4-7)6-10/h2-22,25-27,29,31,33,42,49,55-56H,23-24,28,30,32H2,1H3,(H,48,52);2-23,25-27,29,31,48,55-56H,24,28,30,32H2,1H3,(H,47,50);2-22,25-27,29,31,41,48H,23-24,28,30,32H2,1H3,(H,47,50);3-25,27H,26H2,1-2H3,(H,40,42);1-4,10H,5-6,9H2/b;41-23+;;34-21+
• InChIKey: LDSYSXVBYWVCHR-AZBOTAFVSA-N
• XLogP: 31.13
• TPSA: 470.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 47
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2954.64
LogP ≤ 5	31.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine?

The IUPAC name of [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine (CID 159320830) is [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine.

What is the SMILES notation for [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine?

The canonical SMILES for [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine is CNc1cc(/C(=C/C=O)c2cnn(Cc3cccc(C)c3)c2)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CNc1cc(/C(=C/CNCc2cccc(CO)c2)c2cnn(Cc3cccc(O)c3)c2)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CNc1cc(C(CCNCc2cccc(CO)c2)c2cnn(Cc3cccc(O)c3)c2)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.CNc1cc(C2CCNCc3cccc(c3)COc3cccc(c3)Cn3cc2cn3)c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.NCc1cccc(CO)c1.

What is the InChIKey of [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine?

The InChIKey is LDSYSXVBYWVCHR-AZBOTAFVSA-N. The full InChI is InChI=1S/C47H45N7O2.C46H42N8O2.C46H42N8O.C39H33N7O.C8H11NO/c1-48-44-27-43(42(23-24-49-28-34-13-11-15-36(25-34)32-55)37-29-51-53(31-37)30-35-14-12-22-41(56)26-35)45-46(52-44)54(33-50-45)47(38-16-5-2-6-17-38,39-18-7-3-8-19-39)40-20-9-4-10-21-40;1-47-43-27-42(41(23-24-48-28-33-13-11-15-35(25-33)32-55)36-29-49-53(31-36)30-34-14-12-22-40(56)26-34)44-45(50-43)54(52-51-44)46(37-16-5-2-6-17-37,38-18-7-3-8-19-38)39-20-9-4-10-21-39;1-47-43-27-42(41-23-24-48-28-33-13-11-15-35(25-33)32-55-40-22-12-14-34(26-40)30-53-31-36(41)29-49-53)44-45(50-43)54(52-51-44)46(37-16-5-2-6-17-37,38-18-7-3-8-19-38)39-20-9-4-10-21-39;1-28-13-12-14-29(23-28)26-45-27-30(25-41-45)34(21-22-47)35-24-36(40-2)42-38-37(35)43-44-46(38)39(31-15-6-3-7-16-31,32-17-8-4-9-18-32)33-19-10-5-11-20-33;9-5-7-2-1-3-8(4-7)6-10/h2-22,25-27,29,31,33,42,49,55-56H,23-24,28,30,32H2,1H3,(H,48,52);2-23,25-27,29,31,48,55-56H,24,28,30,32H2,1H3,(H,47,50);2-22,25-27,29,31,41,48H,23-24,28,30,32H2,1H3,(H,47,50);3-25,27H,26H2,1-2H3,(H,40,42);1-4,10H,5-6,9H2/b;41-23+;;34-21+;.

What are the key properties of [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine?

[3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine has a molecular weight of 2954.64 g/mol, XLogP of 31.13, 47 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethyl)phenyl]methanol;3-[[4-[3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-tritylimidazo[4,5-b]pyridin-7-yl]propyl]pyrazol-1-yl]methyl]phenol;3-[[4-[(Z)-3-[[3-(hydroxymethyl)phenyl]methylamino]-1-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]prop-1-enyl]pyrazol-1-yl]methyl]phenol;(Z)-3-[5-(methylamino)-3-trityltriazolo[4,5-b]pyridin-7-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enal;N-methyl-7-(18-oxa-3,4,10-triazatetracyclo[17.3.1.13,6.112,16]pentacosa-1(23),4,6(25),12(24),13,15,19,21-octaen-7-yl)-3-trityltriazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 159320830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).