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-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C60H69BF3IN16O8 — CID 160886308

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-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)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.C19H20BF3N2O3.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;1-17(2)18(3,4)28-20(27-17)14-7-5-12(6-8-14)16(26)25-15-11-13(9-10-24-15)19(21,22)23;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);5-11H,1-4H3,(H,24,25,26);7-8H,4-6H2,1-3H3,(H2,16,17,18)/t19-;;8-/m1.1/s1
InChIKeySNRIQGHGDZBIOH-ZKFYHNHESA-N
MW1337.03 g/mol
LogP10.06
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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 160886308) has the molecular formula C60H69BF3IN16O8 and a molecular weight of 1337.03 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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID160886308
Molecular FormulaC60H69BF3IN16O8
Molecular Weight1337.03 g/mol
Exact Mass1336.46
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-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)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.C19H20BF3N2O3.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;1-17(2)18(3,4)28-20(27-17)14-7-5-12(6-8-14)16(26)25-15-11-13(9-10-24-15)19(21,22)23;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);5-11H,1-4H3,(H,24,25,26);7-8H,4-6H2,1-3H3,(H2,16,17,18)/t19-;;8-/m1.1/s1
InChIKeySNRIQGHGDZBIOH-ZKFYHNHESA-N
XLogP10.06
TPSA300.76 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.03
LogP ≤ 510.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

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tert-butyl 4-[5-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 77138462
tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
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Tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
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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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 160886308) 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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)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-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SNRIQGHGDZBIOH-ZKFYHNHESA-N. The full InChI is InChI=1S/C27H30N8O3.C19H20BF3N2O3.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;1-17(2)18(3,4)28-20(27-17)14-7-5-12(6-8-14)16(26)25-15-11-13(9-10-24-15)19(21,22)23;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);5-11H,1-4H3,(H,24,25,26);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-[4-(trifluoromethyl)-2-pyridinyl]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-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1337.03 g/mol, XLogP of 10.06, 8 rotatable bonds, 4 hydrogen bond donors, and 20 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-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 160886308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).