tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C127H142FN39O11 — CID 158566512

IUPACtert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCNCC4)cc3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3OC)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cc(F)ccc3OC)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIInChI=1S/C30H36N8O3.C29H35N9O3.C25H28N8O.C22H23N7O2.C21H20FN7O2/c1-18-24(35-28(39)32-18)15-21-17-31-38-26(34-23-9-10-23)16-25(36-27(21)38)33-22-7-5-19(6-8-22)20-11-13-37(14-12-20)29(40)41-30(2,3)4;1-18-23(34-27(39)31-18)15-19-17-30-38-25(33-21-5-6-21)16-24(35-26(19)38)32-20-7-9-22(10-8-20)36-11-13-37(14-12-36)28(40)41-29(2,3)4;1-16-17(13-24(34)28-16)12-18-15-27-33-23(30-20-2-3-20)14-22(31-25(18)33)29-19-4-6-21(7-5-19)32-10-8-26-9-11-32;1-12-4-7-18(31-3)17(8-12)26-19-10-20(25-15-5-6-15)29-21(28-19)14(11-23-29)9-16-13(2)24-22(30)27-16;1-11-15(27-21(30)24-11)7-12-10-23-29-19(25-14-4-5-14)9-18(28-20(12)29)26-16-8-13(22)3-6-17(16)31-2/h5-8,15-17,20,23,34H,1,9-14H2,2-4H3,(H,33,36)(H2,32,35,39);7-10,15-17,21,33H,1,5-6,11-14H2,2-4H3,(H,32,35)(H2,31,34,39);4-7,12,14-15,20,26,30H,1-3,8-11,13H2,(H,28,34)(H,29,31);4,7-11,15,25H,2,5-6H2,1,3H3,(H,26,28)(H2,24,27,30);3,6-10,14,25H,1,4-5H2,2H3,(H,26,28)(H2,24,27,30)/b24-15-;23-15-;17-12+;16-9-;15-7-
InChIKeyHRNVCDMKZNIECN-WMOCWAMTSA-N
MW2409.79 g/mol
LogP11.72
Rot. Bonds30

About tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158566512) has the molecular formula C127H142FN39O11 and a molecular weight of 2409.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Nametert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID158566512
Molecular FormulaC127H142FN39O11
Molecular Weight2409.79 g/mol
Exact Mass2408.17
IUPAC Nametert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCNCC4)cc3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3OC)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cc(F)ccc3OC)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIInChI=1S/C30H36N8O3.C29H35N9O3.C25H28N8O.C22H23N7O2.C21H20FN7O2/c1-18-24(35-28(39)32-18)15-21-17-31-38-26(34-23-9-10-23)16-25(36-27(21)38)33-22-7-5-19(6-8-22)20-11-13-37(14-12-20)29(40)41-30(2,3)4;1-18-23(34-27(39)31-18)15-19-17-30-38-25(33-21-5-6-21)16-24(35-26(19)38)32-20-7-9-22(10-8-20)36-11-13-37(14-12-36)28(40)41-29(2,3)4;1-16-17(13-24(34)28-16)12-18-15-27-33-23(30-20-2-3-20)14-22(31-25(18)33)29-19-4-6-21(7-5-19)32-10-8-26-9-11-32;1-12-4-7-18(31-3)17(8-12)26-19-10-20(25-15-5-6-15)29-21(28-19)14(11-23-29)9-16-13(2)24-22(30)27-16;1-11-15(27-21(30)24-11)7-12-10-23-29-19(25-14-4-5-14)9-18(28-20(12)29)26-16-8-13(22)3-6-17(16)31-2/h5-8,15-17,20,23,34H,1,9-14H2,2-4H3,(H,33,36)(H2,32,35,39);7-10,15-17,21,33H,1,5-6,11-14H2,2-4H3,(H,32,35)(H2,31,34,39);4-7,12,14-15,20,26,30H,1-3,8-11,13H2,(H,28,34)(H,29,31);4,7-11,15,25H,2,5-6H2,1,3H3,(H,26,28)(H2,24,27,30);3,6-10,14,25H,1,4-5H2,2H3,(H,26,28)(H2,24,27,30)/b24-15-;23-15-;17-12+;16-9-;15-7-
InChIKeyHRNVCDMKZNIECN-WMOCWAMTSA-N
XLogP11.72
TPSA591.00 Ų
H-Bond Donors20
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002409.79
LogP ≤ 511.72
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one with MolForge

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Related Compounds

N-(2-amino-2-methylpropyl)-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-cyclohexyl-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylbenzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 157401075
4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-(1-methylpiperidin-4-yl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157542731
N-(cyclohexylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;5-(4-fluorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(1-methylpiperidin-4-yl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157936275
5-(4-fluorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-[3-(4-methylpiperazin-1-yl)propyl]-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(1-methylpiperidin-4-yl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 158851980
5-(4-fluorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(1-methylpiperidin-4-yl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 159181246
N-cyclohexyl-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;5-(4-fluorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(piperidin-4-ylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 160598378
1-[4-(3-Amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 161641819
7-N-[(3-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91060388
7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91206939
CID 157060066
CID 157060066
CID 157230594
CID 157230594
CID 157286652
CID 157286652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158566512) is tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCNCC4)cc3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3OC)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cc(F)ccc3OC)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12.
What is the InChIKey of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is HRNVCDMKZNIECN-WMOCWAMTSA-N. The full InChI is InChI=1S/C30H36N8O3.C29H35N9O3.C25H28N8O.C22H23N7O2.C21H20FN7O2/c1-18-24(35-28(39)32-18)15-21-17-31-38-26(34-23-9-10-23)16-25(36-27(21)38)33-22-7-5-19(6-8-22)20-11-13-37(14-12-20)29(40)41-30(2,3)4;1-18-23(34-27(39)31-18)15-19-17-30-38-25(33-21-5-6-21)16-24(35-26(19)38)32-20-7-9-22(10-8-20)36-11-13-37(14-12-36)28(40)41-29(2,3)4;1-16-17(13-24(34)28-16)12-18-15-27-33-23(30-20-2-3-20)14-22(31-25(18)33)29-19-4-6-21(7-5-19)32-10-8-26-9-11-32;1-12-4-7-18(31-3)17(8-12)26-19-10-20(25-15-5-6-15)29-21(28-19)14(11-23-29)9-16-13(2)24-22(30)27-16;1-11-15(27-21(30)24-11)7-12-10-23-29-19(25-14-4-5-14)9-18(28-20(12)29)26-16-8-13(22)3-6-17(16)31-2/h5-8,15-17,20,23,34H,1,9-14H2,2-4H3,(H,33,36)(H2,32,35,39);7-10,15-17,21,33H,1,5-6,11-14H2,2-4H3,(H,32,35)(H2,31,34,39);4-7,12,14-15,20,26,30H,1-3,8-11,13H2,(H,28,34)(H,29,31);4,7-11,15,25H,2,5-6H2,1,3H3,(H,26,28)(H2,24,27,30);3,6-10,14,25H,1,4-5H2,2H3,(H,26,28)(H2,24,27,30)/b24-15-;23-15-;17-12+;16-9-;15-7-.
What are the key properties of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?
tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2409.79 g/mol, XLogP of 11.72, 30 rotatable bonds, 20 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate;(4Z)-4-[[7-(cyclopropylamino)-5-(5-fluoro-2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4Z)-4-[[7-(cyclopropylamino)-5-(2-methoxy-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(4-piperazin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158566512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).