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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C60H66BIN18O8 — CID 157344418

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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)OC1(C)C.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H27N9O3.C19H20BN3O3.C14H19IN6O2/c1-27(2,3)39-26(38)35-12-10-19(14-35)36-24-21(23(28)31-15-32-24)22(34-36)16-5-7-17(8-6-16)25(37)33-20-13-18(29-4)9-11-30-20;1-18(2)19(3,4)26-20(25-18)15-7-5-14(6-8-15)17(24)23-16-11-13(12-21)9-10-22-16;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,10,12,14H2,1-3H3,(H2,28,31,32)(H,30,33,37);5-11H,1-4H3,(H,22,23,24);7-8H,4-6H2,1-3H3,(H2,16,17,18)/t19-;;8-/m1.1/s1
InChIKeyBGUBWLFXRCTCKA-ZKFYHNHESA-N
MW1305.02 g/mol
LogP9.16
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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 157344418) has the molecular formula C60H66BIN18O8 and a molecular weight of 1305.02 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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID157344418
Molecular FormulaC60H66BIN18O8
Molecular Weight1305.02 g/mol
Exact Mass1304.44
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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)OC1(C)C.[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C27H27N9O3.C19H20BN3O3.C14H19IN6O2/c1-27(2,3)39-26(38)35-12-10-19(14-35)36-24-21(23(28)31-15-32-24)22(34-36)16-5-7-17(8-6-16)25(37)33-20-13-18(29-4)9-11-30-20;1-18(2)19(3,4)26-20(25-18)15-7-5-14(6-8-15)17(24)23-16-11-13(12-21)9-10-22-16;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,10,12,14H2,1-3H3,(H2,28,31,32)(H,30,33,37);5-11H,1-4H3,(H,22,23,24);7-8H,4-6H2,1-3H3,(H2,16,17,18)/t19-;;8-/m1.1/s1
InChIKeyBGUBWLFXRCTCKA-ZKFYHNHESA-N
XLogP9.16
TPSA328.91 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.02
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

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-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138629236
Tert-butyl 6-[4-amino-3-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138629279
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 (4R)-6-[4-amino-3-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660349
tert-butyl (4R)-6-[4-amino-3-[2-fluoro-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660363
tert-butyl (4R)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 138660678
tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-fluoro-4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 142741829

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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 157344418) 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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1.CC1(C)OB(c2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)OC1(C)C.[C-]#[N+]c1ccnc(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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is BGUBWLFXRCTCKA-ZKFYHNHESA-N. The full InChI is InChI=1S/C27H27N9O3.C19H20BN3O3.C14H19IN6O2/c1-27(2,3)39-26(38)35-12-10-19(14-35)36-24-21(23(28)31-15-32-24)22(34-36)16-5-7-17(8-6-16)25(37)33-20-13-18(29-4)9-11-30-20;1-18(2)19(3,4)26-20(25-18)15-7-5-14(6-8-15)17(24)23-16-11-13(12-21)9-10-22-16;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,10,12,14H2,1-3H3,(H2,28,31,32)(H,30,33,37);5-11H,1-4H3,(H,22,23,24);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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 1305.02 g/mol, XLogP of 9.16, 8 rotatable bonds, 4 hydrogen bond donors, and 21 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-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;N-(4-cyano-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 157344418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).