2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C137H151N37O10 — CID 164953594

IUPAC2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](c1cccc(Cn2cc(-c3cc(N)nc(-c4cccc(C)c4)c3)nn2)n1)N1CCCCC1.CC[C@H](c1cccc(Cn2cc(-c3cc(-c4cccc(C)c4)nc(N)n3)nn2)n1)N1CCCCC1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)(C)C)n4)nn3)cc(NCC(=O)O)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(NC(C)C)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1.O=C=O.O=C=O
InChIInChI=1S/C28H33N7.C27H28N8O2.C27H30N8O2.C27H32N8.C26H28N6O2.2CO2/c1-3-27(34-13-5-4-6-14-34)24-12-8-11-23(30-24)18-35-19-26(32-33-35)22-16-25(31-28(29)17-22)21-10-7-9-20(2)15-21;1-17-5-2-6-18(13-17)21-14-22(31-27(30-21)29-19-10-11-19)23-16-34(33-32-23)15-20-7-3-9-25(28-20)35-12-4-8-24(35)26(36)37;1-17(2)28-27-30-21(19-8-4-7-18(3)13-19)14-22(31-27)23-16-34(33-32-23)15-20-9-5-11-25(29-20)35-12-6-10-24(35)26(36)37;1-3-26(34-13-5-4-6-14-34)22-12-8-11-21(29-22)17-35-18-25(32-33-35)24-16-23(30-27(28)31-24)20-10-7-9-19(2)15-20;1-17-7-5-8-18(11-17)21-12-19(13-24(29-21)27-14-25(33)34)22-16-32(31-30-22)15-20-9-6-10-23(28-20)26(2,3)4;2*2-1-3/h7-12,15-17,19,27H,3-6,13-14,18H2,1-2H3,(H2,29,31);2-3,5-7,9,13-14,16,19,24H,4,8,10-12,15H2,1H3,(H,36,37)(H,29,30,31);4-5,7-9,11,13-14,16-17,24H,6,10,12,15H2,1-3H3,(H,36,37)(H,28,30,31);7-12,15-16,18,26H,3-6,13-14,17H2,1-2H3,(H2,28,30,31);5-13,16H,14-15H2,1-4H3,(H,27,29)(H,33,34);;/t27-;2*24-;26-;;;/m0001.../s1
InChIKeyAWBNUASCWSRUPH-JWRBMOAKSA-N
MW2475.96 g/mol
LogP21.15
Rot. Bonds37

About 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 164953594) has the molecular formula C137H151N37O10 and a molecular weight of 2475.96 g/mol. Its IUPAC name is 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID164953594
Molecular FormulaC137H151N37O10
Molecular Weight2475.96 g/mol
Exact Mass2474.24
IUPAC Name2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](c1cccc(Cn2cc(-c3cc(N)nc(-c4cccc(C)c4)c3)nn2)n1)N1CCCCC1.CC[C@H](c1cccc(Cn2cc(-c3cc(-c4cccc(C)c4)nc(N)n3)nn2)n1)N1CCCCC1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)(C)C)n4)nn3)cc(NCC(=O)O)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(NC(C)C)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1.O=C=O.O=C=O
InChIInChI=1S/C28H33N7.C27H28N8O2.C27H30N8O2.C27H32N8.C26H28N6O2.2CO2/c1-3-27(34-13-5-4-6-14-34)24-12-8-11-23(30-24)18-35-19-26(32-33-35)22-16-25(31-28(29)17-22)21-10-7-9-20(2)15-21;1-17-5-2-6-18(13-17)21-14-22(31-27(30-21)29-19-10-11-19)23-16-34(33-32-23)15-20-7-3-9-25(28-20)35-12-4-8-24(35)26(36)37;1-17(2)28-27-30-21(19-8-4-7-18(3)13-19)14-22(31-27)23-16-34(33-32-23)15-20-9-5-11-25(29-20)35-12-6-10-24(35)26(36)37;1-3-26(34-13-5-4-6-14-34)22-12-8-11-21(29-22)17-35-18-25(32-33-35)24-16-23(30-27(28)31-24)20-10-7-9-19(2)15-20;1-17-7-5-8-18(11-17)21-12-19(13-24(29-21)27-14-25(33)34)22-16-32(31-30-22)15-20-9-6-10-23(28-20)26(2,3)4;2*2-1-3/h7-12,15-17,19,27H,3-6,13-14,18H2,1-2H3,(H2,29,31);2-3,5-7,9,13-14,16,19,24H,4,8,10-12,15H2,1H3,(H,36,37)(H,29,30,31);4-5,7-9,11,13-14,16-17,24H,6,10,12,15H2,1-3H3,(H,36,37)(H,28,30,31);7-12,15-16,18,26H,3-6,13-14,17H2,1-2H3,(H2,28,30,31);5-13,16H,14-15H2,1-4H3,(H,27,29)(H,33,34);;/t27-;2*24-;26-;;;/m0001.../s1
InChIKeyAWBNUASCWSRUPH-JWRBMOAKSA-N
XLogP21.15
TPSA602.39 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds37
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002475.96
LogP ≤ 521.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Analyze 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-[(3R)-oxolan-3-yl]pyrimidin-2-amine;4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine;tris(carbon dioxide);2-[[4-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)pyrimidin-2-yl]amino]acetic acid;4-(3-methylphenyl)-N-[(3R)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine;2-[[4-(3-methylphenyl)-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid;2-[[4-(3-methylphenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetic acid
CID 164950947
4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(2-fluoro-3-methylphenyl)pyrimidin-2-amine;4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-(2-methoxyethyl)-6-(3-methylphenyl)pyrimidin-2-amine;4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-[(2S)-1-methoxypropan-2-yl]-6-(3-methylphenyl)pyrimidin-2-amine;4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-[(2R)-1-methoxypropan-2-yl]-6-(3-methylphenyl)pyrimidin-2-amine;pentakis(carbon dioxide);4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine;(2R)-2-[[4-(3-methylphenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 165045582
4-[1-[[6-[(1S)-1-(azetidin-1-yl)ethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)pyrimidin-2-amine;4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine;4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]pyrimidin-2-amine;tetrakis(carbon dioxide);(2R)-1-[6-[[4-[6-(3-methylphenyl)-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;4-(3-methylphenyl)-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-2-[[4-(3-methylphenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 165091500
(2S)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 135242068
1-[6-[[4-[6-(3-Cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 135242073
(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-(cyclopropylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 135256286
bis(N-(5-phenyl-2-pyridinyl)-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide);N-(6-phenyl-3-pyridinyl)-2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)acetamide;2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)-N-(5-phenylpyrimidin-2-yl)acetamide;2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)-N-(5-piperidin-1-yl-2-pyridinyl)acetamide;2-(5-phenyl-4-pyridin-4-yltriazol-1-yl)-N-(5-pyridin-3-yl-2-pyridinyl)acetamide
CID 157601305
(2R)-1-[5-(2-chloropyrimidin-4-yl)-3-cyano-2-pyridinyl]pyrrolidine-2-carboxamide;(2R)-1-[3-cyano-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;deuterioethane;1-methylpyrazol-4-amine;2-[(2R)-2-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidin-1-yl]-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 157685603
CID 157860443
CID 157860443
CID 158100065
CID 158100065
CID 158156529
CID 158156529
(2S)-2-amino-4-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4-oxobutanoic acid;(2S)-2-amino-8-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxooctanoic acid;(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]-methylamino]piperidin-1-yl]-5-oxopentanoic acid;2-amino-5-[4-[[2-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid
CID 158331837

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 164953594) is 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is CC[C@@H](c1cccc(Cn2cc(-c3cc(N)nc(-c4cccc(C)c4)c3)nn2)n1)N1CCCCC1.CC[C@H](c1cccc(Cn2cc(-c3cc(-c4cccc(C)c4)nc(N)n3)nn2)n1)N1CCCCC1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)(C)C)n4)nn3)cc(NCC(=O)O)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(NC(C)C)n2)c1.Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(NC3CC3)n2)c1.O=C=O.O=C=O.
What is the InChIKey of 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AWBNUASCWSRUPH-JWRBMOAKSA-N. The full InChI is InChI=1S/C28H33N7.C27H28N8O2.C27H30N8O2.C27H32N8.C26H28N6O2.2CO2/c1-3-27(34-13-5-4-6-14-34)24-12-8-11-23(30-24)18-35-19-26(32-33-35)22-16-25(31-28(29)17-22)21-10-7-9-20(2)15-21;1-17-5-2-6-18(13-17)21-14-22(31-27(30-21)29-19-10-11-19)23-16-34(33-32-23)15-20-7-3-9-25(28-20)35-12-4-8-24(35)26(36)37;1-17(2)28-27-30-21(19-8-4-7-18(3)13-19)14-22(31-27)23-16-34(33-32-23)15-20-9-5-11-25(29-20)35-12-6-10-24(35)26(36)37;1-3-26(34-13-5-4-6-14-34)22-12-8-11-21(29-22)17-35-18-25(32-33-35)24-16-23(30-27(28)31-24)20-10-7-9-19(2)15-20;1-17-7-5-8-18(11-17)21-12-19(13-24(29-21)27-14-25(33)34)22-16-32(31-30-22)15-20-9-6-10-23(28-20)26(2,3)4;2*2-1-3/h7-12,15-17,19,27H,3-6,13-14,18H2,1-2H3,(H2,29,31);2-3,5-7,9,13-14,16,19,24H,4,8,10-12,15H2,1H3,(H,36,37)(H,29,30,31);4-5,7-9,11,13-14,16-17,24H,6,10,12,15H2,1-3H3,(H,36,37)(H,28,30,31);7-12,15-16,18,26H,3-6,13-14,17H2,1-2H3,(H2,28,30,31);5-13,16H,14-15H2,1-4H3,(H,27,29)(H,33,34);;/t27-;2*24-;26-;;;/m0001.../s1.
What are the key properties of 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2475.96 g/mol, XLogP of 21.15, 37 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-methylphenyl)-2-pyridinyl]amino]acetic acid;bis(carbon dioxide);(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;6-(3-methylphenyl)-4-[1-[[6-[(1S)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine;4-(3-methylphenyl)-6-[1-[[6-[(1R)-1-piperidin-1-ylpropyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine;(2S)-1-[6-[[4-[6-(3-methylphenyl)-2-(propan-2-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164953594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).