tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

C29H32ClN5O4 — CID 118623509

IUPACtert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1
InChIInChI=1S/C29H32ClN5O4/c1-29(2,3)39-28(36)34-16-14-21(18-34)32-26-25-24(38-23-11-7-20(30)8-12-23)13-15-31-27(25)35(33-26)17-19-5-9-22(37-4)10-6-19/h5-13,15,21H,14,16-18H2,1-4H3,(H,32,33)/t21-/m1/s1
InChIKeyCUFLQSLABAISJS-OAQYLSRUSA-N
MW550.06 g/mol
LogP6.36
Rot. Bonds7

About tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118623509) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
PubChem CID118623509
Molecular FormulaC29H32ClN5O4
Molecular Weight550.06 g/mol
Exact Mass549.21
IUPAC Nametert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1
InChIInChI=1S/C29H32ClN5O4/c1-29(2,3)39-28(36)34-16-14-21(18-34)32-26-25-24(38-23-11-7-20(30)8-12-23)13-15-31-27(25)35(33-26)17-19-5-9-22(37-4)10-6-19/h5-13,15,21H,14,16-18H2,1-4H3,(H,32,33)/t21-/m1/s1
InChIKeyCUFLQSLABAISJS-OAQYLSRUSA-N
XLogP6.36
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.06
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate 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

1-(3-chlorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033972
1-[4-(4-Chlorophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 54754508
1-(2-Butoxy-6-chloro-4-pyridinyl)-3-[[4-(4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea
CID 168278278
1-(2-Chloro-6-propan-2-yloxy-4-pyridinyl)-3-[[4-(4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea
CID 168286069
1-(2-Chloro-6-propoxy-4-pyridinyl)-3-[[4-(4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea
CID 168297057
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 1300955
tert-butyl 4-((4-(4-amino-2-fluorophenoxy)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yloxy)methyl)piperidine-1-carboxylate
CID 67220876
tert-Butyl 4-(4-(4-amino-2-fluorophenoxy)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yloxy)piperidine-1-carboxylate
CID 67220933
(3S*,4S*)-tert-butyl 4-(1-(4-methoxybenzyl)-4-(4-amino-2-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)-3-fluoropiperidine-1-carboxylate
CID 68509729
tert-butyl 4-(1-(4-methoxybenzyl)-4-(4-amino-2-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate
CID 68510616
tert-butyl 4-(1-(4-methoxybenzyl)-4-(4-amino-2-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl)piperidine-1-carboxylate
CID 68512118
(R)-1-(4-(4-amino-2-fluorophenoxy)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-N,N-dimethylpyrrolidin-3-amine
CID 68512167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate (CID 118623509) is tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(Cl)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is CUFLQSLABAISJS-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-29(2,3)39-28(36)34-16-14-21(18-34)32-26-25-24(38-23-11-7-20(30)8-12-23)13-15-31-27(25)35(33-26)17-19-5-9-22(37-4)10-6-19/h5-13,15,21H,14,16-18H2,1-4H3,(H,32,33)/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 550.06 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[4-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118623509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).