tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide

C63H64N16O8 — CID 158280714

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5ncccn5)cc4)ccnc32)cc1
InChIInChI=1S/C34H36N8O5.C29H28N8O3/c1-34(2,3)47-33(44)41-19-15-24(21-41)38-29-28-27(14-18-35-30(28)42(40-29)20-22-6-10-25(45-4)11-7-22)46-26-12-8-23(9-13-26)31(43)39-32-36-16-5-17-37-32;1-39-22-7-3-19(4-8-22)18-37-27-25(26(36-37)34-21-11-15-30-17-21)24(12-16-31-27)40-23-9-5-20(6-10-23)28(38)35-29-32-13-2-14-33-29/h5-14,16-18,24H,15,19-21H2,1-4H3,(H,38,40)(H,36,37,39,43);2-10,12-14,16,21,30H,11,15,17-18H2,1H3,(H,34,36)(H,32,33,35,38)/t24-;21-/m11/s1
InChIKeyGKEDXPGTINYLHF-XDAHSEGUSA-N
MW1173.31 g/mol
LogP9.84
Rot. Bonds18

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide (PubChem CID 158280714) has the molecular formula C63H64N16O8 and a molecular weight of 1173.31 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide
PubChem CID158280714
Molecular FormulaC63H64N16O8
Molecular Weight1173.31 g/mol
Exact Mass1172.51
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5ncccn5)cc4)ccnc32)cc1
InChIInChI=1S/C34H36N8O5.C29H28N8O3/c1-34(2,3)47-33(44)41-19-15-24(21-41)38-29-28-27(14-18-35-30(28)42(40-29)20-22-6-10-25(45-4)11-7-22)46-26-12-8-23(9-13-26)31(43)39-32-36-16-5-17-37-32;1-39-22-7-3-19(4-8-22)18-37-27-25(26(36-37)34-21-11-15-30-17-21)24(12-16-31-27)40-23-9-5-20(6-10-23)28(38)35-29-32-13-2-14-33-29/h5-14,16-18,24H,15,19-21H2,1-4H3,(H,38,40)(H,36,37,39,43);2-10,12-14,16,21,30H,11,15,17-18H2,1H3,(H,34,36)(H,32,33,35,38)/t24-;21-/m11/s1
InChIKeyGKEDXPGTINYLHF-XDAHSEGUSA-N
XLogP9.84
TPSA273.73 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.31
LogP ≤ 59.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide with MolForge

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Related Compounds

US11065231, Example 26
CID 138620511
US11065231, Example 25
CID 138620576
tert-butyl 3-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-5-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)pyrrolidine-1-carboxylate
CID 68514288
2-(4-(1-(4-methoxybenzyl)-3-(1-methylpiperidin-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(4-fluorophenyl)nicotinamide
CID 68516176
tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 68516820
5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90861919
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate
CID 118623151
4-[[3-[(3S)-3-(ethylcarbamoylamino)piperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623166
4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623198
4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623200
4-[[3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623225
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide?
The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide (CID 158280714) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5ncccn5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide?
The InChIKey is GKEDXPGTINYLHF-XDAHSEGUSA-N. The full InChI is InChI=1S/C34H36N8O5.C29H28N8O3/c1-34(2,3)47-33(44)41-19-15-24(21-41)38-29-28-27(14-18-35-30(28)42(40-29)20-22-6-10-25(45-4)11-7-22)46-26-12-8-23(9-13-26)31(43)39-32-36-16-5-17-37-32;1-39-22-7-3-19(4-8-22)18-37-27-25(26(36-37)34-21-11-15-30-17-21)24(12-16-31-27)40-23-9-5-20(6-10-23)28(38)35-29-32-13-2-14-33-29/h5-14,16-18,24H,15,19-21H2,1-4H3,(H,38,40)(H,36,37,39,43);2-10,12-14,16,21,30H,11,15,17-18H2,1H3,(H,34,36)(H,32,33,35,38)/t24-;21-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide has a molecular weight of 1173.31 g/mol, XLogP of 9.84, 18 rotatable bonds, 5 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-(pyrimidin-2-ylcarbamoyl)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-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 158280714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).