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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

C61H66N18O8 — CID 159011669

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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 159011669) has the molecular formula C61H66N18O8 and a molecular weight of 1179.32 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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
• PubChem CID: 159011669
• Molecular Formula: C61H66N18O8
• Molecular Weight: 1179.32 g/mol
• Exact Mass: 1178.53
• 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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
• 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]3CCNC3)c3c(Oc4ccc(C(=O)Nc5n[nH]c(C)n5)cc4)ccnc32)cc1
• InChI: InChI=1S/C33H37N9O5.C28H29N9O3/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;1-17-31-28(35-34-17)33-27(38)19-5-9-22(10-6-19)40-23-12-14-30-26-24(23)25(32-20-11-13-29-15-20)36-37(26)16-18-3-7-21(39-2)8-4-18/h6-14,16,23H,15,17-19H2,1-5H3,(H,36,40)(H2,35,37,38,39,43);3-10,12,14,20,29H,11,13,15-16H2,1-2H3,(H,32,36)(H2,31,33,34,35,38)/t23-;20-/m11/s1
• InChIKey: JSOKUHHYXSNBFC-DAGFEUIFSA-N
• XLogP: 9.11
• TPSA: 305.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.32
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?

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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 159011669) 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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?

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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide 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]3CCNC3)c3c(Oc4ccc(C(=O)Nc5n[nH]c(C)n5)cc4)ccnc32)cc1.

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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?

The InChIKey is JSOKUHHYXSNBFC-DAGFEUIFSA-N. The full InChI is InChI=1S/C33H37N9O5.C28H29N9O3/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;1-17-31-28(35-34-17)33-27(38)19-5-9-22(10-6-19)40-23-12-14-30-26-24(23)25(32-20-11-13-29-15-20)36-37(26)16-18-3-7-21(39-2)8-4-18/h6-14,16,23H,15,17-19H2,1-5H3,(H,36,40)(H2,35,37,38,39,43);3-10,12,14,20,29H,11,13,15-16H2,1-2H3,(H,32,36)(H2,31,33,34,35,38)/t23-;20-/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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?

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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 1179.32 g/mol, XLogP of 9.11, 18 rotatable bonds, 7 hydrogen bond donors, and 21 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)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 159011669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).