(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C117H121BrFN31O9 — CID 160678565

IUPAC(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(Br)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc4c(c3)OCCCO4)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3cccc(OC(C)C)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccncc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N[C@@H](C)c3cccc(OC)c3)nc12
InChIInChI=1S/C25H26N6O3.C25H28N6O2.C24H26N6O2.C22H20BrFN6O.C21H21N7O/c1-15-17(11-24(32)28-15)10-18-14-27-31-23(29-19-4-5-19)12-22(30-25(18)31)26-13-16-3-6-20-21(9-16)34-8-2-7-33-20;1-15(2)33-21-6-4-5-17(9-21)13-26-22-12-23(29-20-7-8-20)31-25(30-22)19(14-27-31)10-18-11-24(32)28-16(18)3;1-14(16-5-4-6-20(10-16)32-3)26-21-12-22(28-19-7-8-19)30-24(29-21)18(13-25-30)9-17-11-23(31)27-15(17)2;1-12-14(7-21(31)27-12)6-15-11-26-30-20(28-17-4-5-17)9-19(29-22(15)30)25-10-13-2-3-16(23)8-18(13)24;1-13-15(9-20(29)25-13)8-16-12-24-28-19(26-17-2-3-17)10-18(27-21(16)28)23-11-14-4-6-22-7-5-14/h3,6,9-10,12,14,19,29H,1-2,4-5,7-8,11,13H2,(H,26,30)(H,28,32);4-6,9-10,12,14-15,20,29H,3,7-8,11,13H2,1-2H3,(H,26,30)(H,28,32);4-6,9-10,12-14,19,28H,2,7-8,11H2,1,3H3,(H,26,29)(H,27,31);2-3,6,8-9,11,17,28H,1,4-5,7,10H2,(H,25,29)(H,27,31);4-8,10,12,17,26H,1-3,9,11H2,(H,23,27)(H,25,29)/b17-10+;18-10+;17-9+;14-6+;15-8+/t;;14-;;/m..0../s1
InChIKeyRNVPFLUHEOJPRJ-UJFQEWOPSA-N
MW2204.36 g/mol
LogP18.48
Rot. Bonds33

About (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 160678565) has the molecular formula C117H121BrFN31O9 and a molecular weight of 2204.36 g/mol. Its IUPAC name is (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID160678565
Molecular FormulaC117H121BrFN31O9
Molecular Weight2204.36 g/mol
Exact Mass2201.91
IUPAC Name(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(Br)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc4c(c3)OCCCO4)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3cccc(OC(C)C)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccncc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N[C@@H](C)c3cccc(OC)c3)nc12
InChIInChI=1S/C25H26N6O3.C25H28N6O2.C24H26N6O2.C22H20BrFN6O.C21H21N7O/c1-15-17(11-24(32)28-15)10-18-14-27-31-23(29-19-4-5-19)12-22(30-25(18)31)26-13-16-3-6-20-21(9-16)34-8-2-7-33-20;1-15(2)33-21-6-4-5-17(9-21)13-26-22-12-23(29-20-7-8-20)31-25(30-22)19(14-27-31)10-18-11-24(32)28-16(18)3;1-14(16-5-4-6-20(10-16)32-3)26-21-12-22(28-19-7-8-19)30-24(29-21)18(13-25-30)9-17-11-23(31)27-15(17)2;1-12-14(7-21(31)27-12)6-15-11-26-30-20(28-17-4-5-17)9-19(29-22(15)30)25-10-13-2-3-16(23)8-18(13)24;1-13-15(9-20(29)25-13)8-16-12-24-28-19(26-17-2-3-17)10-18(27-21(16)28)23-11-14-4-6-22-7-5-14/h3,6,9-10,12,14,19,29H,1-2,4-5,7-8,11,13H2,(H,26,30)(H,28,32);4-6,9-10,12,14-15,20,29H,3,7-8,11,13H2,1-2H3,(H,26,30)(H,28,32);4-6,9-10,12-14,19,28H,2,7-8,11H2,1,3H3,(H,26,29)(H,27,31);2-3,6,8-9,11,17,28H,1,4-5,7,10H2,(H,25,29)(H,27,31);4-8,10,12,17,26H,1-3,9,11H2,(H,23,27)(H,25,29)/b17-10+;18-10+;17-9+;14-6+;15-8+/t;;14-;;/m..0../s1
InChIKeyRNVPFLUHEOJPRJ-UJFQEWOPSA-N
XLogP18.48
TPSA466.56 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds33
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002204.36
LogP ≤ 518.48
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Analyze (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 157193976
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 157681625
(4E)-4-[[5-(1,3-benzodioxol-5-ylmethylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2,3-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158171986
(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-[(4-bromophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(2-fluorophenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-hydroxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158263713
(4E)-4-[[7-(cyclopropylamino)-5-[(2,3-dimethoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3,5-dimethylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-methylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159570368
(4E)-4-[[5-[1-(1,3-benzodioxol-5-yl)ethylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(2-fluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(3-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(5-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[1-(6-methyl-2-pyridinyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159633906
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 159826208
(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 161512352
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164065794

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 160678565) is (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc(Br)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccc4c(c3)OCCCO4)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3cccc(OC(C)C)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccncc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N[C@@H](C)c3cccc(OC)c3)nc12.
What is the InChIKey of (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is RNVPFLUHEOJPRJ-UJFQEWOPSA-N. The full InChI is InChI=1S/C25H26N6O3.C25H28N6O2.C24H26N6O2.C22H20BrFN6O.C21H21N7O/c1-15-17(11-24(32)28-15)10-18-14-27-31-23(29-19-4-5-19)12-22(30-25(18)31)26-13-16-3-6-20-21(9-16)34-8-2-7-33-20;1-15(2)33-21-6-4-5-17(9-21)13-26-22-12-23(29-20-7-8-20)31-25(30-22)19(14-27-31)10-18-11-24(32)28-16(18)3;1-14(16-5-4-6-20(10-16)32-3)26-21-12-22(28-19-7-8-19)30-24(29-21)18(13-25-30)9-17-11-23(31)27-15(17)2;1-12-14(7-21(31)27-12)6-15-11-26-30-20(28-17-4-5-17)9-19(29-22(15)30)25-10-13-2-3-16(23)8-18(13)24;1-13-15(9-20(29)25-13)8-16-12-24-28-19(26-17-2-3-17)10-18(27-21(16)28)23-11-14-4-6-22-7-5-14/h3,6,9-10,12,14,19,29H,1-2,4-5,7-8,11,13H2,(H,26,30)(H,28,32);4-6,9-10,12,14-15,20,29H,3,7-8,11,13H2,1-2H3,(H,26,30)(H,28,32);4-6,9-10,12-14,19,28H,2,7-8,11H2,1,3H3,(H,26,29)(H,27,31);2-3,6,8-9,11,17,28H,1,4-5,7,10H2,(H,25,29)(H,27,31);4-8,10,12,17,26H,1-3,9,11H2,(H,23,27)(H,25,29)/b17-10+;18-10+;17-9+;14-6+;15-8+/t;;14-;;/m..0../s1.
What are the key properties of (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2204.36 g/mol, XLogP of 18.48, 33 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-[(4-bromo-2-fluorophenyl)methylamino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 160678565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).