bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C104H116N30O8 — CID 158419037

IUPACbis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCC[C@@H]4CO)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC[C@@H]4O)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC[C@@H]4O)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccccc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccccc4)nc23)C(=O)N1
InChIInChI=1S/2C22H22N6O.3C20H24N6O2/c2*1-14-9-16(22(29)25-14)10-17-13-24-28-20(26-18-7-8-18)11-19(27-21(17)28)23-12-15-5-3-2-4-6-15;1-12-7-13(20(28)22-12)8-14-10-21-26-18(23-15-4-5-15)9-17(24-19(14)26)25-6-2-3-16(25)11-27;2*1-11-7-12(20(28)22-11)8-13-10-21-26-18(23-14-5-6-14)9-17(25-19(13)26)24-15-3-2-4-16(15)27/h2*2-6,10-11,13,18,26H,1,7-9,12H2,(H,23,27)(H,25,29);8-10,15-16,23,27H,1-7,11H2,(H,22,28);2*8-10,14-16,23,27H,1-7H2,(H,22,28)(H,24,25)/b2*16-10+;13-8+;2*12-8+/t;;16-;2*15?,16-/m..100/s1
InChIKeyHAGMDWQLAGHKCK-OHTRCPFKSA-N
MW1914.27 g/mol
LogP12.44
Rot. Bonds27

About bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158419037) has the molecular formula C104H116N30O8 and a molecular weight of 1914.27 g/mol. Its IUPAC name is bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Namebis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID158419037
Molecular FormulaC104H116N30O8
Molecular Weight1914.27 g/mol
Exact Mass1912.96
IUPAC Namebis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCC[C@@H]4CO)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC[C@@H]4O)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC[C@@H]4O)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccccc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccccc4)nc23)C(=O)N1
InChIInChI=1S/2C22H22N6O.3C20H24N6O2/c2*1-14-9-16(22(29)25-14)10-17-13-24-28-20(26-18-7-8-18)11-19(27-21(17)28)23-12-15-5-3-2-4-6-15;1-12-7-13(20(28)22-12)8-14-10-21-26-18(23-15-4-5-15)9-17(24-19(14)26)25-6-2-3-16(25)11-27;2*1-11-7-12(20(28)22-11)8-13-10-21-26-18(23-14-5-6-14)9-17(25-19(13)26)24-15-3-2-4-16(15)27/h2*2-6,10-11,13,18,26H,1,7-9,12H2,(H,23,27)(H,25,29);8-10,15-16,23,27H,1-7,11H2,(H,22,28);2*8-10,14-16,23,27H,1-7H2,(H,22,28)(H,24,25)/b2*16-10+;13-8+;2*12-8+/t;;16-;2*15?,16-/m..100/s1
InChIKeyHAGMDWQLAGHKCK-OHTRCPFKSA-N
XLogP12.44
TPSA468.65 Ų
H-Bond Donors17
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001914.27
LogP ≤ 512.44
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Related Compounds

(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 157841938
(3E)-3-[[7-(cyclopropylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[[(1S)-1-phenylethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(1-phenylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylmethylamino)-5-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylmethylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158232646
(3E)-3-[[7-(cyclopropylamino)-5-[6-(dimethylamino)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159330132
5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1S)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2R)-2-hydroxy-2-methylcyclobutyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167593710
5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[1-[(1R)-2,2-difluorocyclopropyl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)-5-[1-(1-methylazetidin-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S,2R)-2-hydroxycyclopentyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-2-hydroxycyclopentyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167709187
N-[5-(cyclohexylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide;N-[3-cyclopropyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide;N-[3-cyclopropyl-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide;N-[3-cyclopropyl-5-[(2S)-2-(hydroxymethyl)cyclopentyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide;N-[3-cyclopropyl-5-[(2R)-2-(hydroxymethyl)cyclopentyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyridine-3-carboxamide
CID 157095130
[(1R,2S)-2-[[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[8-cyclopropyl-4-(pyridin-3-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;4-[[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one;5-[[[8-ethyl-2-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-1-methylpyridin-2-one
CID 157115571
3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 157207934
7-[benzyl(methyl)amino]-5-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-N-[(2S)-2-methoxycyclobutyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-5-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;trans-(1S,2S)-2-methoxycyclobutan-1-amine
CID 157243074
bis(7-[benzyl(methyl)amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide);7-[benzyl(methyl)amino]-N-[(1R,2S)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157290203
7-[benzyl(methyl)amino]-N-[(1S,2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-N-[(1R,2S)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-[benzyl(methyl)amino]-N-[(2R)-2-hydroxycyclobutyl]-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S,2R)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2S)-2-hydroxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157290204
(3E)-3-[[7-(cyclopropylamino)-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(3-pyrazol-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 157295052

Frequently Asked Questions

What is the IUPAC name of bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158419037) is bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(N4CCC[C@@H]4CO)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC[C@@H]4O)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC[C@@H]4O)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccccc4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCc4ccccc4)nc23)C(=O)N1.
What is the InChIKey of bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is HAGMDWQLAGHKCK-OHTRCPFKSA-N. The full InChI is InChI=1S/2C22H22N6O.3C20H24N6O2/c2*1-14-9-16(22(29)25-14)10-17-13-24-28-20(26-18-7-8-18)11-19(27-21(17)28)23-12-15-5-3-2-4-6-15;1-12-7-13(20(28)22-12)8-14-10-21-26-18(23-15-4-5-15)9-17(24-19(14)26)25-6-2-3-16(25)11-27;2*1-11-7-12(20(28)22-11)8-13-10-21-26-18(23-14-5-6-14)9-17(25-19(13)26)24-15-3-2-4-16(15)27/h2*2-6,10-11,13,18,26H,1,7-9,12H2,(H,23,27)(H,25,29);8-10,15-16,23,27H,1-7,11H2,(H,22,28);2*8-10,14-16,23,27H,1-7H2,(H,22,28)(H,24,25)/b2*16-10+;13-8+;2*12-8+/t;;16-;2*15?,16-/m..100/s1.
What are the key properties of bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1914.27 g/mol, XLogP of 12.44, 27 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3E)-3-[[5-(benzylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);bis((3E)-3-[[7-(cyclopropylamino)-5-[[(2S)-2-hydroxycyclopentyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one);(3E)-3-[[7-(cyclopropylamino)-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158419037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).