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

C48H54F3N15O5 — CID 161148624

IUPACtert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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(N)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H29F3N8O3.C20H25N7O2/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;1-20(2,3)29-19(28)26-9-8-14(10-26)27-18-15(17(22)23-11-24-18)16(25-27)12-4-6-13(21)7-5-12/h4-10,13,15,20H,11-12,14H2,1-3H3,(H2,32,33,34)(H2,35,36,40);4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24)/t20-;14-/m11/s1
InChIKeyUOJPTUBIRSWHCW-VVMLIRAMSA-N
MW978.05 g/mol
LogP8.76
Rot. Bonds6

About tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 161148624) has the molecular formula C48H54F3N15O5 and a molecular weight of 978.05 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID161148624
Molecular FormulaC48H54F3N15O5
Molecular Weight978.05 g/mol
Exact Mass977.44
IUPAC Nametert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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(N)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C28H29F3N8O3.C20H25N7O2/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;1-20(2,3)29-19(28)26-9-8-14(10-26)27-18-15(17(22)23-11-24-18)16(25-27)12-4-6-13(21)7-5-12/h4-10,13,15,20H,11-12,14H2,1-3H3,(H2,32,33,34)(H2,35,36,40);4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24)/t20-;14-/m11/s1
InChIKeyUOJPTUBIRSWHCW-VVMLIRAMSA-N
XLogP8.76
TPSA265.47 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.05
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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

1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
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-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536359
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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536400
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
5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 145981140
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 161148624) is tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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(N)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2nc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is UOJPTUBIRSWHCW-VVMLIRAMSA-N. The full InChI is InChI=1S/C28H29F3N8O3.C20H25N7O2/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;1-20(2,3)29-19(28)26-9-8-14(10-26)27-18-15(17(22)23-11-24-18)16(25-27)12-4-6-13(21)7-5-12/h4-10,13,15,20H,11-12,14H2,1-3H3,(H2,32,33,34)(H2,35,36,40);4-7,11,14H,8-10,21H2,1-3H3,(H2,22,23,24)/t20-;14-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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 978.05 g/mol, XLogP of 8.76, 6 rotatable bonds, 5 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-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-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 161148624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).