4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine

C76H80Br2F6N32O6 — CID 160797356

IUPAC4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(Br)c3c(N)ncnc32)C1.Nc1ncnc2[nH]ncc12.Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(Br)c12
InChIInChI=1S/C28H29F3N8O3.C23H21F3N8O.C15H21BrN6O2.C5H4BrN5.C5H5N5/c1-27(2,3)42-26(41)38-12-4-5-19(14-38)39-24-21(23(32)34-15-35-24)22(37-39)16-6-8-17(9-7-16)25(40)36-20-13-18(10-11-33-20)28(29,30)31;24-23(25,26)15-7-9-29-17(10-15)32-22(35)14-5-3-13(4-6-14)19-18-20(27)30-12-31-21(18)34(33-19)16-2-1-8-28-11-16;1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13;6-3-2-4(7)8-1-9-5(2)11-10-3;6-4-3-1-9-10-5(3)8-2-7-4/h6-11,13,15,19H,4-5,12,14H2,1-3H3,(H2,32,34,35)(H,33,36,40);3-7,9-10,12,16,28H,1-2,8,11H2,(H2,27,30,31)(H,29,32,35);8-9H,4-7H2,1-3H3,(H2,17,18,19);1H,(H3,7,8,9,10,11);1-2H,(H3,6,7,8,9,10)/t19-;16-;9-;;/m111../s1
InChIKeySCPNUQNYHNKTOS-DCJLRIFMSA-N
MW1811.49 g/mol
LogP12.36
Rot. Bonds9

About 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine

4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160797356) has the molecular formula C76H80Br2F6N32O6 and a molecular weight of 1811.49 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID160797356
Molecular FormulaC76H80Br2F6N32O6
Molecular Weight1811.49 g/mol
Exact Mass1808.52
IUPAC Name4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(Br)c3c(N)ncnc32)C1.Nc1ncnc2[nH]ncc12.Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(Br)c12
InChIInChI=1S/C28H29F3N8O3.C23H21F3N8O.C15H21BrN6O2.C5H4BrN5.C5H5N5/c1-27(2,3)42-26(41)38-12-4-5-19(14-38)39-24-21(23(32)34-15-35-24)22(37-39)16-6-8-17(9-7-16)25(40)36-20-13-18(10-11-33-20)28(29,30)31;24-23(25,26)15-7-9-29-17(10-15)32-22(35)14-5-3-13(4-6-14)19-18-20(27)30-12-31-21(18)34(33-19)16-2-1-8-28-11-16;1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13;6-3-2-4(7)8-1-9-5(2)11-10-3;6-4-3-1-9-10-5(3)8-2-7-4/h6-11,13,15,19H,4-5,12,14H2,1-3H3,(H2,32,34,35)(H,33,36,40);3-7,9-10,12,16,28H,1-2,8,11H2,(H2,27,30,31)(H,29,32,35);8-9H,4-7H2,1-3H3,(H2,17,18,19);1H,(H3,7,8,9,10,11);1-2H,(H3,6,7,8,9,10)/t19-;16-;9-;;/m111../s1
InChIKeySCPNUQNYHNKTOS-DCJLRIFMSA-N
XLogP12.36
TPSA524.91 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds9
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001811.49
LogP ≤ 512.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Analyze 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

Tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71223135
(R)-tert-butyl 3-(4-amino-3-(4-(4-(trifluoromethyl)pyridin-2-ylcarbamoyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71223136
tert-butyl 5-(4-amino-3-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
CID 90311673
Tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 117974717
(R)-tert-Butyl 3-(4-amino-3-(4-(4-(trifluoromethyl)pyridin-2-ylcarbamoyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 117974718
tert-butyl N-[(E)-4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
CID 117974831
(R,E)-tert-butyl 4-(3-(4-amino-3-(4-(4-(trifluoromethyl)pyridin-2-ylcarbamoyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl)-4-oxobut-2-enyl(methyl)carbamate
CID 117974833
bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
CID 121268232
tert-butyl N-[4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
CID 123783116
tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
CID 123997040
Tert-butyl 6-[4-amino-3-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138629296
Tert-butyl 3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;ethane
CID 144819460

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 160797356) is 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(Br)c3c(N)ncnc32)C1.Nc1ncnc2[nH]ncc12.Nc1ncnc2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nn2[C@@H]1CCCNC1.Nc1ncnc2n[nH]c(Br)c12.
What is the InChIKey of 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SCPNUQNYHNKTOS-DCJLRIFMSA-N. The full InChI is InChI=1S/C28H29F3N8O3.C23H21F3N8O.C15H21BrN6O2.C5H4BrN5.C5H5N5/c1-27(2,3)42-26(41)38-12-4-5-19(14-38)39-24-21(23(32)34-15-35-24)22(37-39)16-6-8-17(9-7-16)25(40)36-20-13-18(10-11-33-20)28(29,30)31;24-23(25,26)15-7-9-29-17(10-15)32-22(35)14-5-3-13(4-6-14)19-18-20(27)30-12-31-21(18)34(33-19)16-2-1-8-28-11-16;1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13;6-3-2-4(7)8-1-9-5(2)11-10-3;6-4-3-1-9-10-5(3)8-2-7-4/h6-11,13,15,19H,4-5,12,14H2,1-3H3,(H2,32,34,35)(H,33,36,40);3-7,9-10,12,16,28H,1-2,8,11H2,(H2,27,30,31)(H,29,32,35);8-9H,4-7H2,1-3H3,(H2,17,18,19);1H,(H3,7,8,9,10,11);1-2H,(H3,6,7,8,9,10)/t19-;16-;9-;;/m111../s1.
What are the key properties of 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine?
4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1811.49 g/mol, XLogP of 12.36, 9 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;tert-butyl (3R)-3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160797356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).