4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol

C60H64F6N18O7 — CID 159422578

IUPAC4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C.CNC/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.CO
InChIInChI=1S/C32H34F3N9O4.C27H26F3N9O2.CH4O/c1-31(2,3)48-30(47)42(4)14-5-6-24(45)43-15-12-22(17-43)44-28-25(27(36)38-18-39-28)26(41-44)19-7-9-20(10-8-19)29(46)40-23-16-21(11-13-37-23)32(33,34)35;1-32-10-2-3-21(40)38-12-9-19(14-38)39-25-22(24(31)34-15-35-25)23(37-39)16-4-6-17(7-5-16)26(41)36-20-13-18(8-11-33-20)27(28,29)30;1-2/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46);2-8,11,13,15,19,32H,9-10,12,14H2,1H3,(H2,31,34,35)(H,33,36,41);2H,1H3/b6-5+;3-2+;/t22-;19-;/m11./s1
InChIKeyLPYHPDSLPBVXQJ-UMNLCFAWSA-N
MW1263.28 g/mol
LogP7.84
Rot. Bonds14

About 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol

4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol (PubChem CID 159422578) has the molecular formula C60H64F6N18O7 and a molecular weight of 1263.28 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol
PubChem CID159422578
Molecular FormulaC60H64F6N18O7
Molecular Weight1263.28 g/mol
Exact Mass1262.51
IUPAC Name4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol
SMILESCN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C.CNC/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.CO
InChIInChI=1S/C32H34F3N9O4.C27H26F3N9O2.CH4O/c1-31(2,3)48-30(47)42(4)14-5-6-24(45)43-15-12-22(17-43)44-28-25(27(36)38-18-39-28)26(41-44)19-7-9-20(10-8-19)29(46)40-23-16-21(11-13-37-23)32(33,34)35;1-32-10-2-3-21(40)38-12-9-19(14-38)39-25-22(24(31)34-15-35-25)23(37-39)16-4-6-17(7-5-16)26(41)36-20-13-18(8-11-33-20)27(28,29)30;1-2/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46);2-8,11,13,15,19,32H,9-10,12,14H2,1H3,(H2,31,34,35)(H,33,36,41);2H,1H3/b6-5+;3-2+;/t22-;19-;/m11./s1
InChIKeyLPYHPDSLPBVXQJ-UMNLCFAWSA-N
XLogP7.84
TPSA325.64 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001263.28
LogP ≤ 57.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol with MolForge

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Related Compounds

4-[4-amino-1-[(4R)-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901411
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241337
isopropyl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118538630
3,3,3-trifluoropropyl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118538639
2-fluoro-N-(6-(1-(1-(4-fluorobenzoyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538641
2,2,2-trifluoroethyl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118538797
tetrahydro-2H-pyran-4-yl 4-(5-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)-1H-imidazol-1-yl)piperidine-1-carboxylate
CID 118547774
US9718828, Example, 280
CID 71222603
US9718828, Example, 263
CID 71222728
US9718828, Example, 278
CID 71222743
US9718828, Example, 276
CID 71222772
US9718828, Example, 277
CID 71222798

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol?
The IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol (CID 159422578) is 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol.
What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol?
The canonical SMILES for 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol is CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C.CNC/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.CO.
What is the InChIKey of 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol?
The InChIKey is LPYHPDSLPBVXQJ-UMNLCFAWSA-N. The full InChI is InChI=1S/C32H34F3N9O4.C27H26F3N9O2.CH4O/c1-31(2,3)48-30(47)42(4)14-5-6-24(45)43-15-12-22(17-43)44-28-25(27(36)38-18-39-28)26(41-44)19-7-9-20(10-8-19)29(46)40-23-16-21(11-13-37-23)32(33,34)35;1-32-10-2-3-21(40)38-12-9-19(14-38)39-25-22(24(31)34-15-35-25)23(37-39)16-4-6-17(7-5-16)26(41)36-20-13-18(8-11-33-20)27(28,29)30;1-2/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46);2-8,11,13,15,19,32H,9-10,12,14H2,1H3,(H2,31,34,35)(H,33,36,41);2H,1H3/b6-5+;3-2+;/t22-;19-;/m11./s1.
What are the key properties of 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol?
4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol has a molecular weight of 1263.28 g/mol, XLogP of 7.84, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-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;methanol is sourced from PubChem (CID 159422578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).