tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide

C69H76N16O8 — CID 159335245

About tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide

tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide (PubChem CID 159335245) has the molecular formula C69H76N16O8 and a molecular weight of 1257.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide
• PubChem CID: 159335245
• Molecular Formula: C69H76N16O8
• Molecular Weight: 1257.47 g/mol
• Exact Mass: 1256.60
• IUPAC Name: tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(N(C)C)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(N(C)C)ccn5)cc4)ccnc32)cc1
• InChI: InChI=1S/C37H42N8O5.C32H34N8O3/c1-37(2,3)50-36(47)44-20-17-26(23-44)40-33-32-30(16-19-39-34(32)45(42-33)22-24-7-11-28(48-6)12-8-24)49-29-13-9-25(10-14-29)35(46)41-31-21-27(43(4)5)15-18-38-31;1-39(2)24-13-16-34-28(18-24)37-32(41)22-6-10-26(11-7-22)43-27-14-17-35-31-29(27)30(36-23-12-15-33-19-23)38-40(31)20-21-4-8-25(42-3)9-5-21/h7-16,18-19,21,26H,17,20,22-23H2,1-6H3,(H,40,42)(H,38,41,46);4-11,13-14,16-18,23,33H,12,15,19-20H2,1-3H3,(H,36,38)(H,34,37,41)/t26-;23-/m11/s1
• InChIKey: LFLINQSSILBEDP-IWBAOQIJSA-N
• XLogP: 11.18
• TPSA: 254.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.47
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide?

The IUPAC name of tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide (CID 159335245) is tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide?

The canonical SMILES for tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(N(C)C)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(N(C)C)ccn5)cc4)ccnc32)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide?

The InChIKey is LFLINQSSILBEDP-IWBAOQIJSA-N. The full InChI is InChI=1S/C37H42N8O5.C32H34N8O3/c1-37(2,3)50-36(47)44-20-17-26(23-44)40-33-32-30(16-19-39-34(32)45(42-33)22-24-7-11-28(48-6)12-8-24)49-29-13-9-25(10-14-29)35(46)41-31-21-27(43(4)5)15-18-38-31;1-39(2)24-13-16-34-28(18-24)37-32(41)22-6-10-26(11-7-22)43-27-14-17-35-31-29(27)30(36-23-12-15-33-19-23)38-40(31)20-21-4-8-25(42-3)9-5-21/h7-16,18-19,21,26H,17,20,22-23H2,1-6H3,(H,40,42)(H,38,41,46);4-11,13-14,16-18,23,33H,12,15,19-20H2,1-3H3,(H,36,38)(H,34,37,41)/t26-;23-/m11/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide?

tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide has a molecular weight of 1257.47 g/mol, XLogP of 11.18, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[4-[[4-(dimethylamino)-2-pyridinyl]carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;N-[4-(dimethylamino)-2-pyridinyl]-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide is sourced from PubChem (CID 159335245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).