(4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide

C106H95Cl3F3N31O9 — CID 159777059

IUPAC(4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(N)cc(Nc3cc(Cl)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)C3=CC(C)=NC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(Cl)c(F)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(Cl)cc3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3F)nc12
InChIInChI=1S/C23H21ClN6O3.C22H18ClFN6O2.C22H21FN6O.C21H21N7O2.C18H14ClFN6O/c1-12-13(8-21(31)26-12)7-14-11-25-30-20(27-16-4-5-16)10-19(28-22(14)30)29-23(32)17-6-3-15(24)9-18(17)33-2;1-11-13(8-20(31)26-11)6-14-10-25-30-19(27-15-3-4-15)9-18(28-21(14)30)29-22(32)12-2-5-16(23)17(24)7-12;1-12-3-6-17(23)18(7-12)27-19-10-20(26-16-4-5-16)29-22(28-19)15(11-24-29)8-14-9-21(30)25-13(14)2;1-11-5-15(9-22-11)21(30)27-17-8-18(25-16-3-4-16)28-20(26-17)14(10-23-28)6-13-7-19(29)24-12(13)2;1-9-10(5-17(27)23-9)4-11-8-22-26-15(21)7-16(25-18(11)26)24-14-6-12(19)2-3-13(14)20/h3,6-7,9-11,16,27H,1,4-5,8H2,2H3,(H,26,31)(H,28,29,32);2,5-7,9-10,15,27H,1,3-4,8H2,(H,26,31)(H,28,29,32);3,6-8,10-11,16,26H,2,4-5,9H2,1H3,(H,25,30)(H,27,28);5-6,8,10,16,25H,2-4,7,9H2,1H3,(H,24,29)(H,26,27,30);2-4,6-8H,1,5,21H2,(H,23,27)(H,24,25)/b13-7+;13-6+;14-8+;13-6+;10-4+
InChIKeyNGWMACFNAHOART-INHZBXEJSA-N
MW2110.49 g/mol
LogP16.64
Rot. Bonds24

About (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide

(4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide (PubChem CID 159777059) has the molecular formula C106H95Cl3F3N31O9 and a molecular weight of 2110.49 g/mol. Its IUPAC name is (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name(4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide
PubChem CID159777059
Molecular FormulaC106H95Cl3F3N31O9
Molecular Weight2110.49 g/mol
Exact Mass2107.69
IUPAC Name(4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(N)cc(Nc3cc(Cl)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)C3=CC(C)=NC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(Cl)c(F)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(Cl)cc3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3F)nc12
InChIInChI=1S/C23H21ClN6O3.C22H18ClFN6O2.C22H21FN6O.C21H21N7O2.C18H14ClFN6O/c1-12-13(8-21(31)26-12)7-14-11-25-30-20(27-16-4-5-16)10-19(28-22(14)30)29-23(32)17-6-3-15(24)9-18(17)33-2;1-11-13(8-20(31)26-11)6-14-10-25-30-19(27-15-3-4-15)9-18(28-21(14)30)29-22(32)12-2-5-16(23)17(24)7-12;1-12-3-6-17(23)18(7-12)27-19-10-20(26-16-4-5-16)29-22(28-19)15(11-24-29)8-14-9-21(30)25-13(14)2;1-11-5-15(9-22-11)21(30)27-17-8-18(25-16-3-4-16)28-20(26-17)14(10-23-28)6-13-7-19(29)24-12(13)2;1-9-10(5-17(27)23-9)4-11-8-22-26-15(21)7-16(25-18(11)26)24-14-6-12(19)2-3-13(14)20/h3,6-7,9-11,16,27H,1,4-5,8H2,2H3,(H,26,31)(H,28,29,32);2,5-7,9-10,15,27H,1,3-4,8H2,(H,26,31)(H,28,29,32);3,6-8,10-11,16,26H,2,4-5,9H2,1H3,(H,25,30)(H,27,28);5-6,8,10,16,25H,2-4,7,9H2,1H3,(H,24,29)(H,26,27,30);2-4,6-8H,1,5,21H2,(H,23,27)(H,24,25)/b13-7+;13-6+;14-8+;13-6+;10-4+
InChIKeyNGWMACFNAHOART-INHZBXEJSA-N
XLogP16.64
TPSA503.54 Ų
H-Bond Donors15
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002110.49
LogP ≤ 516.64
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1032

Analyze (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide with MolForge

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Related Compounds

3-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide
CID 58314011
(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 58196580
(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)pyrrolidine-2,5-dione;(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 158442867
(3E)-3-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196608
N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-4-carboxamide
CID 158429175
(4E)-4-[[5-(2-chloro-3-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-5-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[5-(3-chloro-4-methylanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,3-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(2,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158294984
(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one
CID 121257350
(3E)-3-[[5-(3-chloro-2-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314501
4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid
CID 67052181
(3E)-3-[[7-(cyclopropylamino)-5-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314853
(4E)-4-[[5-[(5-chloro-2-pyridinyl)amino]-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159009255
[3-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
CID 67051440

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide?
The IUPAC name of (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide (CID 159777059) is (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide.
What is the SMILES notation for (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide?
The canonical SMILES for (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide is C=C1NC(=O)C/C1=C\c1cnn2c(N)cc(Nc3cc(Cl)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)C3=CC(C)=NC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(Cl)c(F)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccc(Cl)cc3OC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cc(C)ccc3F)nc12.
What is the InChIKey of (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide?
The InChIKey is NGWMACFNAHOART-INHZBXEJSA-N. The full InChI is InChI=1S/C23H21ClN6O3.C22H18ClFN6O2.C22H21FN6O.C21H21N7O2.C18H14ClFN6O/c1-12-13(8-21(31)26-12)7-14-11-25-30-20(27-16-4-5-16)10-19(28-22(14)30)29-23(32)17-6-3-15(24)9-18(17)33-2;1-11-13(8-20(31)26-11)6-14-10-25-30-19(27-15-3-4-15)9-18(28-21(14)30)29-22(32)12-2-5-16(23)17(24)7-12;1-12-3-6-17(23)18(7-12)27-19-10-20(26-16-4-5-16)29-22(28-19)15(11-24-29)8-14-9-21(30)25-13(14)2;1-11-5-15(9-22-11)21(30)27-17-8-18(25-16-3-4-16)28-20(26-17)14(10-23-28)6-13-7-19(29)24-12(13)2;1-9-10(5-17(27)23-9)4-11-8-22-26-15(21)7-16(25-18(11)26)24-14-6-12(19)2-3-13(14)20/h3,6-7,9-11,16,27H,1,4-5,8H2,2H3,(H,26,31)(H,28,29,32);2,5-7,9-10,15,27H,1,3-4,8H2,(H,26,31)(H,28,29,32);3,6-8,10-11,16,26H,2,4-5,9H2,1H3,(H,25,30)(H,27,28);5-6,8,10,16,25H,2-4,7,9H2,1H3,(H,24,29)(H,26,27,30);2-4,6-8H,1,5,21H2,(H,23,27)(H,24,25)/b13-7+;13-6+;14-8+;13-6+;10-4+.
What are the key properties of (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide?
(4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide has a molecular weight of 2110.49 g/mol, XLogP of 16.64, 24 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[7-amino-5-(5-chloro-2-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluorobenzamide;4-chloro-N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-methoxybenzamide;(4E)-4-[[7-(cyclopropylamino)-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-methyl-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 159777059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).