4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid

C65H77F3N18O9 — CID 161002827

IUPAC4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
SMILESC.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.CN(C/C=C/C(=O)O)C(=O)OC(C)(C)C.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C32H34F3N9O4.C22H22N8O.C10H17NO4.CH4/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;1-13-6-9-25-17(10-13)28-22(31)15-4-2-14(3-5-15)19-18-20(23)26-12-27-21(18)30(29-19)16-7-8-24-11-16;1-10(2,3)15-9(14)11(4)7-5-6-8(12)13;/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46);2-6,9-10,12,16,24H,7-8,11H2,1H3,(H2,23,26,27)(H,25,28,31);5-6H,7H2,1-4H3,(H,12,13);1H4/b6-5+;;6-5+;/t22-;16-;;/m11../s1
InChIKeyTWCLTLRLOLUEMI-YKGMXRILSA-N
MW1311.44 g/mol
LogP9.63
Rot. Bonds14

About 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid

4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid (PubChem CID 161002827) has the molecular formula C65H77F3N18O9 and a molecular weight of 1311.44 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
PubChem CID161002827
Molecular FormulaC65H77F3N18O9
Molecular Weight1311.44 g/mol
Exact Mass1310.61
IUPAC Name4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
SMILESC.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.CN(C/C=C/C(=O)O)C(=O)OC(C)(C)C.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C32H34F3N9O4.C22H22N8O.C10H17NO4.CH4/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;1-13-6-9-25-17(10-13)28-22(31)15-4-2-14(3-5-15)19-18-20(23)26-12-27-21(18)30(29-19)16-7-8-24-11-16;1-10(2,3)15-9(14)11(4)7-5-6-8(12)13;/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46);2-6,9-10,12,16,24H,7-8,11H2,1H3,(H2,23,26,27)(H,25,28,31);5-6H,7H2,1-4H3,(H,12,13);1H4/b6-5+;;6-5+;/t22-;16-;;/m11../s1
InChIKeyTWCLTLRLOLUEMI-YKGMXRILSA-N
XLogP9.63
TPSA351.94 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001311.44
LogP ≤ 59.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid with MolForge

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Related Compounds

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CID 71222743
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CID 71222798
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CID 71222848
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CID 71222849
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CID 71222860
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CID 71222869
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CID 71222890
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CID 71223038
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CID 71223113

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The IUPAC name of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid (CID 161002827) is 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid.
What is the SMILES notation for 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The canonical SMILES for 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid is C.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.CN(C/C=C/C(=O)O)C(=O)OC(C)(C)C.Cc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCNC4)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
The InChIKey is TWCLTLRLOLUEMI-YKGMXRILSA-N. The full InChI is InChI=1S/C32H34F3N9O4.C22H22N8O.C10H17NO4.CH4/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;1-13-6-9-25-17(10-13)28-22(31)15-4-2-14(3-5-15)19-18-20(23)26-12-27-21(18)30(29-19)16-7-8-24-11-16;1-10(2,3)15-9(14)11(4)7-5-6-8(12)13;/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46);2-6,9-10,12,16,24H,7-8,11H2,1H3,(H2,23,26,27)(H,25,28,31);5-6H,7H2,1-4H3,(H,12,13);1H4/b6-5+;;6-5+;/t22-;16-;;/m11../s1.
What are the key properties of 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid?
4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid has a molecular weight of 1311.44 g/mol, XLogP of 9.63, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-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;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid is sourced from PubChem (CID 161002827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).