tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

C61H70BF3IN15O8 — CID 158690480

IUPACtert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)OC1(C)C.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H30N8O3.C20H21BF3NO3.C14H19IN6O2/c1-16-9-11-29-20(13-16)32-25(36)18-7-5-17(6-8-18)22-21-23(28)30-15-31-24(21)35(33-22)19-10-12-34(14-19)26(37)38-27(2,3)4;1-18(2)19(3,4)28-21(27-18)15-10-8-13(9-11-15)17(26)25-16-7-5-6-14(12-16)20(22,23)24;1-14(2,3)23-13(22)20-5-4-8(6-20)21-12-9(10(15)19-21)11(16)17-7-18-12/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H2,28,30,31)(H,29,32,36);5-12H,1-4H3,(H,25,26);7-8H,4-6H2,1-3H3,(H2,16,17,18)/t19-;;8-/m1.1/s1
InChIKeyIGGZZJDGCSBSHN-ZKFYHNHESA-N
MW1336.04 g/mol
LogP10.67
Rot. Bonds8

About tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 158690480) has the molecular formula C61H70BF3IN15O8 and a molecular weight of 1336.04 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID158690480
Molecular FormulaC61H70BF3IN15O8
Molecular Weight1336.04 g/mol
Exact Mass1335.46
IUPAC Nametert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)OC1(C)C.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H30N8O3.C20H21BF3NO3.C14H19IN6O2/c1-16-9-11-29-20(13-16)32-25(36)18-7-5-17(6-8-18)22-21-23(28)30-15-31-24(21)35(33-22)19-10-12-34(14-19)26(37)38-27(2,3)4;1-18(2)19(3,4)28-21(27-18)15-10-8-13(9-11-15)17(26)25-16-7-5-6-14(12-16)20(22,23)24;1-14(2,3)23-13(22)20-5-4-8(6-20)21-12-9(10(15)19-21)11(16)17-7-18-12/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H2,28,30,31)(H,29,32,36);5-12H,1-4H3,(H,25,26);7-8H,4-6H2,1-3H3,(H2,16,17,18)/t19-;;8-/m1.1/s1
InChIKeyIGGZZJDGCSBSHN-ZKFYHNHESA-N
XLogP10.67
TPSA287.87 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.04
LogP ≤ 510.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

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4-[4-amino-1-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 158690480) is tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)OC1(C)C.Cc1ccnc(NC(=O)c2ccc(-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is IGGZZJDGCSBSHN-ZKFYHNHESA-N. The full InChI is InChI=1S/C27H30N8O3.C20H21BF3NO3.C14H19IN6O2/c1-16-9-11-29-20(13-16)32-25(36)18-7-5-17(6-8-18)22-21-23(28)30-15-31-24(21)35(33-22)19-10-12-34(14-19)26(37)38-27(2,3)4;1-18(2)19(3,4)28-21(27-18)15-10-8-13(9-11-15)17(26)25-16-7-5-6-14(12-16)20(22,23)24;1-14(2,3)23-13(22)20-5-4-8(6-20)21-12-9(10(15)19-21)11(16)17-7-18-12/h5-9,11,13,15,19H,10,12,14H2,1-4H3,(H2,28,30,31)(H,29,32,36);5-12H,1-4H3,(H,25,26);7-8H,4-6H2,1-3H3,(H2,16,17,18)/t19-;;8-/m1.1/s1.
What are the key properties of tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1336.04 g/mol, XLogP of 10.67, 8 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-3-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 158690480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).