tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine

C66H76N18O11 — CID 159187827

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine (PubChem CID 159187827) has the molecular formula C66H76N18O11 and a molecular weight of 1297.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine
• PubChem CID: 159187827
• Molecular Formula: C66H76N18O11
• Molecular Weight: 1297.45 g/mol
• Exact Mass: 1296.59
• IUPAC Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5n[nH]c(C)n5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.Cc1nc(N)n[nH]1
• InChI: InChI=1S/C33H37N9O5.C30H33N5O6.C3H6N4/c1-20-35-31(39-38-20)37-30(43)22-8-12-25(13-9-22)46-26-14-16-34-29-27(26)28(40-42(29)18-21-6-10-24(45-5)11-7-21)36-23-15-17-41(19-23)32(44)47-33(2,3)4;1-30(2,3)41-29(38)34-16-14-21(18-34)32-26-25-24(40-23-11-7-20(8-12-23)28(36)37)13-15-31-27(25)35(33-26)17-19-5-9-22(39-4)10-6-19;1-2-5-3(4)7-6-2/h6-14,16,23H,15,17-19H2,1-5H3,(H,36,40)(H2,35,37,38,39,43);5-13,15,21H,14,16-18H2,1-4H3,(H,32,33)(H,36,37);1H3,(H3,4,5,6,7)/t23-;21-;/m11./s1
• InChIKey: KNSCUODHABYOHO-LGWCFLJNSA-N
• XLogP: 10.48
• TPSA: 357.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1297.45
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine?

The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine (CID 159187827) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine?

The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5n[nH]c(C)n5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.Cc1nc(N)n[nH]1.

What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine?

The InChIKey is KNSCUODHABYOHO-LGWCFLJNSA-N. The full InChI is InChI=1S/C33H37N9O5.C30H33N5O6.C3H6N4/c1-20-35-31(39-38-20)37-30(43)22-8-12-25(13-9-22)46-26-14-16-34-29-27(26)28(40-42(29)18-21-6-10-24(45-5)11-7-21)36-23-15-17-41(19-23)32(44)47-33(2,3)4;1-30(2,3)41-29(38)34-16-14-21(18-34)32-26-25-24(40-23-11-7-20(8-12-23)28(36)37)13-15-31-27(25)35(33-26)17-19-5-9-22(39-4)10-6-19;1-2-5-3(4)7-6-2/h6-14,16,23H,15,17-19H2,1-5H3,(H,36,40)(H2,35,37,38,39,43);5-13,15,21H,14,16-18H2,1-4H3,(H,32,33)(H,36,37);1H3,(H3,4,5,6,7)/t23-;21-;/m11./s1.

What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine?

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine has a molecular weight of 1297.45 g/mol, XLogP of 10.48, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 159187827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).