tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide

C67H70N14O10 — CID 160984071

IUPACtert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(OC)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(OC)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C36H39N7O6.C31H31N7O4/c1-36(2,3)49-35(45)42-19-16-25(22-42)39-32-31-29(15-18-38-33(31)43(41-32)21-23-6-10-26(46-4)11-7-23)48-27-12-8-24(9-13-27)34(44)40-30-20-28(47-5)14-17-37-30;1-40-23-7-3-20(4-8-23)19-38-30-28(29(37-38)35-22-11-14-32-18-22)26(13-16-34-30)42-24-9-5-21(6-10-24)31(39)36-27-17-25(41-2)12-15-33-27/h6-15,17-18,20,25H,16,19,21-22H2,1-5H3,(H,39,41)(H,37,40,44);3-10,12-13,15-17,22,32H,11,14,18-19H2,1-2H3,(H,35,37)(H,33,36,39)/t25-;22-/m11/s1
InChIKeySZWSMJDYRLLVCZ-XWAHEAJBSA-N
MW1231.38 g/mol
LogP11.07
Rot. Bonds20

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 160984071) has the molecular formula C67H70N14O10 and a molecular weight of 1231.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide
PubChem CID160984071
Molecular FormulaC67H70N14O10
Molecular Weight1231.38 g/mol
Exact Mass1230.54
IUPAC Nametert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(OC)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(OC)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C36H39N7O6.C31H31N7O4/c1-36(2,3)49-35(45)42-19-16-25(22-42)39-32-31-29(15-18-38-33(31)43(41-32)21-23-6-10-26(46-4)11-7-23)48-27-12-8-24(9-13-27)34(44)40-30-20-28(47-5)14-17-37-30;1-40-23-7-3-20(4-8-23)19-38-30-28(29(37-38)35-22-11-14-32-18-22)26(13-16-34-30)42-24-9-5-21(6-10-24)31(39)36-27-17-25(41-2)12-15-33-27/h6-15,17-18,20,25H,16,19,21-22H2,1-5H3,(H,39,41)(H,37,40,44);3-10,12-13,15-17,22,32H,11,14,18-19H2,1-2H3,(H,35,37)(H,33,36,39)/t25-;22-/m11/s1
InChIKeySZWSMJDYRLLVCZ-XWAHEAJBSA-N
XLogP11.07
TPSA266.41 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.38
LogP ≤ 511.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
tert-butyl 5-[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,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 68514714
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
N-(3-fluoro-4-(1-(4-methoxybenzyl)-3-(1-methylpiperidin-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl)biphenyl-3-carboxamide
CID 68516446
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide?
The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide (CID 160984071) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5cc(OC)ccn5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCNC3)c3c(Oc4ccc(C(=O)Nc5cc(OC)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide?
The InChIKey is SZWSMJDYRLLVCZ-XWAHEAJBSA-N. The full InChI is InChI=1S/C36H39N7O6.C31H31N7O4/c1-36(2,3)49-35(45)42-19-16-25(22-42)39-32-31-29(15-18-38-33(31)43(41-32)21-23-6-10-26(46-4)11-7-23)48-27-12-8-24(9-13-27)34(44)40-30-20-28(47-5)14-17-37-30;1-40-23-7-3-20(4-8-23)19-38-30-28(29(37-38)35-22-11-14-32-18-22)26(13-16-34-30)42-24-9-5-21(6-10-24)31(39)36-27-17-25(41-2)12-15-33-27/h6-15,17-18,20,25H,16,19,21-22H2,1-5H3,(H,39,41)(H,37,40,44);3-10,12-13,15-17,22,32H,11,14,18-19H2,1-2H3,(H,35,37)(H,33,36,39)/t25-;22-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide?
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 1231.38 g/mol, XLogP of 11.07, 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-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methoxy-2-pyridinyl)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-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 160984071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).