tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C56H61F3N16O6 — CID 162235631

IUPACtert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.Cc1cccc(NC(=O)Nc2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H29F3N8O3.C28H32N8O3/c1-27(2,3)42-26(41)38-12-11-20(14-38)39-24-21(23(32)33-15-34-24)22(37-39)16-7-9-18(10-8-16)35-25(40)36-19-6-4-5-17(13-19)28(29,30)31;1-17-6-5-7-20(14-17)33-26(37)32-19-10-8-18(9-11-19)23-22-24(29)30-16-31-25(22)36(34-23)21-12-13-35(15-21)27(38)39-28(2,3)4/h4-10,13,15,20H,11-12,14H2,1-3H3,(H2,32,33,34)(H2,35,36,40);5-11,14,16,21H,12-13,15H2,1-4H3,(H2,29,30,31)(H2,32,33,37)/t20-;21-/m01/s1
InChIKeyZWABEQGQYGELGU-YZNWGINYSA-N
MW1111.20 g/mol
LogP11.13
Rot. Bonds8

About tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162235631) has the molecular formula C56H61F3N16O6 and a molecular weight of 1111.20 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID162235631
Molecular FormulaC56H61F3N16O6
Molecular Weight1111.20 g/mol
Exact Mass1110.49
IUPAC Nametert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.Cc1cccc(NC(=O)Nc2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C28H29F3N8O3.C28H32N8O3/c1-27(2,3)42-26(41)38-12-11-20(14-38)39-24-21(23(32)33-15-34-24)22(37-39)16-7-9-18(10-8-16)35-25(40)36-19-6-4-5-17(13-19)28(29,30)31;1-17-6-5-7-20(14-17)33-26(37)32-19-10-8-18(9-11-19)23-22-24(29)30-16-31-25(22)36(34-23)21-12-13-35(15-21)27(38)39-28(2,3)4/h4-10,13,15,20H,11-12,14H2,1-3H3,(H2,32,33,34)(H2,35,36,40);5-11,14,16,21H,12-13,15H2,1-4H3,(H2,29,30,31)(H2,32,33,37)/t20-;21-/m01/s1
InChIKeyZWABEQGQYGELGU-YZNWGINYSA-N
XLogP11.13
TPSA280.58 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.20
LogP ≤ 511.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate
CID 124088843
1-[2-Fluoro-4-[1-methyl-6-[3-(2-methylpiperidin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536398
1-[2-Fluoro-4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536401
Tert-butyl 3-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68162767
Tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate
CID 127049792
tert-butyl N-[3-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate
CID 124088868
4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492
4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
tert-Butyl 4-(4-(4-amino-3-(4-fluoro-3-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl)piperazine-1-carboxylate
CID 78243756
tert-Butyl (2-(4-(4-amino-3-(4-fluoro-3-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethyl)carbamate
CID 78243757
1-[4-[1-Benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 10146000
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
CID 10210458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 162235631) is tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.Cc1cccc(NC(=O)Nc2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZWABEQGQYGELGU-YZNWGINYSA-N. The full InChI is InChI=1S/C28H29F3N8O3.C28H32N8O3/c1-27(2,3)42-26(41)38-12-11-20(14-38)39-24-21(23(32)33-15-34-24)22(37-39)16-7-9-18(10-8-16)35-25(40)36-19-6-4-5-17(13-19)28(29,30)31;1-17-6-5-7-20(14-17)33-26(37)32-19-10-8-18(9-11-19)23-22-24(29)30-16-31-25(22)36(34-23)21-12-13-35(15-21)27(38)39-28(2,3)4/h4-10,13,15,20H,11-12,14H2,1-3H3,(H2,32,33,34)(H2,35,36,40);5-11,14,16,21H,12-13,15H2,1-4H3,(H2,29,30,31)(H2,32,33,37)/t20-;21-/m01/s1.
What are the key properties of tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 1111.20 g/mol, XLogP of 11.13, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162235631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).