(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one

C115H147N37O9S2 — CID 159833768

IUPAC(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(N)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)N(C)C)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(C)=O)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NS(C)(=O)=O)CC4)nc23)C(=O)N1.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3csc(C(C)N4CCN(C)CC4)c3)nc12
InChIInChI=1S/C25H30N8OS.C24H32N8O2.C23H29N7O2.C22H29N7O3S.C21H27N7O/c1-15-20(30-25(34)27-15)10-17-13-26-33-23(28-19-4-5-19)12-21(29-24(17)33)18-11-22(35-14-18)16(2)32-8-6-31(3)7-9-32;1-14-10-15(23(33)26-14)11-16-13-25-32-21(28-18-6-7-18)12-20(30-22(16)32)27-17-4-8-19(9-5-17)29-24(34)31(2)3;1-13-9-15(23(32)25-13)10-16-12-24-30-21(28-19-7-8-19)11-20(29-22(16)30)27-18-5-3-17(4-6-18)26-14(2)31;1-13-9-14(22(30)24-13)10-15-12-23-29-20(26-17-3-4-17)11-19(27-21(15)29)25-16-5-7-18(8-6-16)28-33(2,31)32;1-12-8-13(21(29)24-12)9-14-11-23-28-19(26-17-6-7-17)10-18(27-20(14)28)25-16-4-2-15(22)3-5-16/h10-14,16,19,28H,1,4-9H2,2-3H3,(H2,27,30,34);11-13,17-19,28H,1,4-10H2,2-3H3,(H,26,33)(H,27,30)(H,29,34);10-12,17-19,28H,1,3-9H2,2H3,(H,25,32)(H,26,31)(H,27,29);10-12,16-18,26,28H,1,3-9H2,2H3,(H,24,30)(H,25,27);9-11,15-17,26H,1-8,22H2,(H,24,29)(H,25,27)/b20-10-;15-11+;15-10+;14-10+;13-9+
InChIKeyNNUDVEKVSQQUPA-SCPDVBNISA-N
MW2255.82 g/mol
LogP11.29
Rot. Bonds30

About (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one

(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (PubChem CID 159833768) has the molecular formula C115H147N37O9S2 and a molecular weight of 2255.82 g/mol. Its IUPAC name is (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
PubChem CID159833768
Molecular FormulaC115H147N37O9S2
Molecular Weight2255.82 g/mol
Exact Mass2254.16
IUPAC Name(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
SMILESC=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(N)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)N(C)C)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(C)=O)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NS(C)(=O)=O)CC4)nc23)C(=O)N1.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3csc(C(C)N4CCN(C)CC4)c3)nc12
InChIInChI=1S/C25H30N8OS.C24H32N8O2.C23H29N7O2.C22H29N7O3S.C21H27N7O/c1-15-20(30-25(34)27-15)10-17-13-26-33-23(28-19-4-5-19)12-21(29-24(17)33)18-11-22(35-14-18)16(2)32-8-6-31(3)7-9-32;1-14-10-15(23(33)26-14)11-16-13-25-32-21(28-18-6-7-18)12-20(30-22(16)32)27-17-4-8-19(9-5-17)29-24(34)31(2)3;1-13-9-15(23(32)25-13)10-16-12-24-30-21(28-19-7-8-19)11-20(29-22(16)30)27-18-5-3-17(4-6-18)26-14(2)31;1-13-9-14(22(30)24-13)10-15-12-23-29-20(26-17-3-4-17)11-19(27-21(15)29)25-16-5-7-18(8-6-16)28-33(2,31)32;1-12-8-13(21(29)24-12)9-14-11-23-28-19(26-17-6-7-17)10-18(27-20(14)28)25-16-4-2-15(22)3-5-16/h10-14,16,19,28H,1,4-9H2,2-3H3,(H2,27,30,34);11-13,17-19,28H,1,4-10H2,2-3H3,(H,26,33)(H,27,30)(H,29,34);10-12,17-19,28H,1,3-9H2,2H3,(H,25,32)(H,26,31)(H,27,29);10-12,16-18,26,28H,1,3-9H2,2H3,(H,24,30)(H,25,27);9-11,15-17,26H,1-8,22H2,(H,24,29)(H,25,27)/b20-10-;15-11+;15-10+;14-10+;13-9+
InChIKeyNNUDVEKVSQQUPA-SCPDVBNISA-N
XLogP11.29
TPSA564.38 Ų
H-Bond Donors19
H-Bond Acceptors37
Rotatable Bonds30
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.82
LogP ≤ 511.29
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?
The IUPAC name of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (CID 159833768) is (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one.
What is the SMILES notation for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?
The canonical SMILES for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(N)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)N(C)C)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(C)=O)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NS(C)(=O)=O)CC4)nc23)C(=O)N1.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3csc(C(C)N4CCN(C)CC4)c3)nc12.
What is the InChIKey of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?
The InChIKey is NNUDVEKVSQQUPA-SCPDVBNISA-N. The full InChI is InChI=1S/C25H30N8OS.C24H32N8O2.C23H29N7O2.C22H29N7O3S.C21H27N7O/c1-15-20(30-25(34)27-15)10-17-13-26-33-23(28-19-4-5-19)12-21(29-24(17)33)18-11-22(35-14-18)16(2)32-8-6-31(3)7-9-32;1-14-10-15(23(33)26-14)11-16-13-25-32-21(28-18-6-7-18)12-20(30-22(16)32)27-17-4-8-19(9-5-17)29-24(34)31(2)3;1-13-9-15(23(32)25-13)10-16-12-24-30-21(28-19-7-8-19)11-20(29-22(16)30)27-18-5-3-17(4-6-18)26-14(2)31;1-13-9-14(22(30)24-13)10-15-12-23-29-20(26-17-3-4-17)11-19(27-21(15)29)25-16-5-7-18(8-6-16)28-33(2,31)32;1-12-8-13(21(29)24-12)9-14-11-23-28-19(26-17-6-7-17)10-18(27-20(14)28)25-16-4-2-15(22)3-5-16/h10-14,16,19,28H,1,4-9H2,2-3H3,(H2,27,30,34);11-13,17-19,28H,1,4-10H2,2-3H3,(H,26,33)(H,27,30)(H,29,34);10-12,17-19,28H,1,3-9H2,2H3,(H,25,32)(H,26,31)(H,27,29);10-12,16-18,26,28H,1,3-9H2,2H3,(H,24,30)(H,25,27);9-11,15-17,26H,1-8,22H2,(H,24,29)(H,25,27)/b20-10-;15-11+;15-10+;14-10+;13-9+.
What are the key properties of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?
(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one has a molecular weight of 2255.82 g/mol, XLogP of 11.29, 30 rotatable bonds, 19 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetamide;3-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1,1-dimethylurea;N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanesulfonamide;(4Z)-4-[[7-(cyclopropylamino)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one is sourced from PubChem (CID 159833768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).