(4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

C130H174F3N31O15S3 — CID 159114675

IUPAC(4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CC(=O)CC(C)C(C)C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CCC(F)(F)F)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CCC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CCCC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NC(=O)OCCOC)CC3)nc12
InChIInChI=1S/C29H40N6O2.C26H36N6O3S.C25H31F3N6O3S.C25H33N7O4.C25H34N6O3S/c1-17(2)18(3)11-25(36)12-20-5-7-23(8-6-20)32-26-15-27(33-24-9-10-24)35-29(34-26)22(16-30-35)13-21-14-28(37)31-19(21)4;1-3-4-11-36(34,35)16-18-5-7-21(8-6-18)29-23-14-24(30-22-9-10-22)32-26(31-23)20(15-27-32)12-19-13-25(33)28-17(19)2;1-15-17(11-23(35)30-15)10-18-13-29-34-22(32-20-6-7-20)12-21(33-24(18)34)31-19-4-2-16(3-5-19)14-38(36,37)9-8-25(26,27)28;1-15-16(12-23(33)27-15)11-17-14-26-32-22(29-19-5-6-19)13-21(31-24(17)32)28-18-3-7-20(8-4-18)30-25(34)36-10-9-35-2;1-3-10-35(33,34)15-17-4-6-20(7-5-17)28-22-13-23(29-21-8-9-21)31-25(30-22)19(14-26-31)11-18-12-24(32)27-16(18)2/h13,15-18,20,23-24,33H,4-12,14H2,1-3H3,(H,31,37)(H,32,34);12,14-15,18,21-22,30H,2-11,13,16H2,1H3,(H,28,33)(H,29,31);10,12-13,16,19-20,32H,1-9,11,14H2,(H,30,35)(H,31,33);11,13-14,18-20,29H,1,3-10,12H2,2H3,(H,27,33)(H,28,31)(H,30,34);11,13-14,17,20-21,29H,2-10,12,15H2,1H3,(H,27,32)(H,28,30)/b21-13+;19-12+;17-10+;16-11+;18-11+
InChIKeyKEXWXTFFZRVFFU-GUMBTMRXSA-N
MW2564.22 g/mol
LogP19.63
Rot. Bonds47

About (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

(4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (PubChem CID 159114675) has the molecular formula C130H174F3N31O15S3 and a molecular weight of 2564.22 g/mol. Its IUPAC name is (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name(4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
PubChem CID159114675
Molecular FormulaC130H174F3N31O15S3
Molecular Weight2564.22 g/mol
Exact Mass2562.29
IUPAC Name(4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CC(=O)CC(C)C(C)C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CCC(F)(F)F)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CCC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CCCC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NC(=O)OCCOC)CC3)nc12
InChIInChI=1S/C29H40N6O2.C26H36N6O3S.C25H31F3N6O3S.C25H33N7O4.C25H34N6O3S/c1-17(2)18(3)11-25(36)12-20-5-7-23(8-6-20)32-26-15-27(33-24-9-10-24)35-29(34-26)22(16-30-35)13-21-14-28(37)31-19(21)4;1-3-4-11-36(34,35)16-18-5-7-21(8-6-18)29-23-14-24(30-22-9-10-22)32-26(31-23)20(15-27-32)12-19-13-25(33)28-17(19)2;1-15-17(11-23(35)30-15)10-18-13-29-34-22(32-20-6-7-20)12-21(33-24(18)34)31-19-4-2-16(3-5-19)14-38(36,37)9-8-25(26,27)28;1-15-16(12-23(33)27-15)11-17-14-26-32-22(29-19-5-6-19)13-21(31-24(17)32)28-18-3-7-20(8-4-18)30-25(34)36-10-9-35-2;1-3-10-35(33,34)15-17-4-6-20(7-5-17)28-22-13-23(29-21-8-9-21)31-25(30-22)19(14-26-31)11-18-12-24(32)27-16(18)2/h13,15-18,20,23-24,33H,4-12,14H2,1-3H3,(H,31,37)(H,32,34);12,14-15,18,21-22,30H,2-11,13,16H2,1H3,(H,28,33)(H,29,31);10,12-13,16,19-20,32H,1-9,11,14H2,(H,30,35)(H,31,33);11,13-14,18-20,29H,1,3-10,12H2,2H3,(H,27,33)(H,28,31)(H,30,34);11,13-14,17,20-21,29H,2-10,12,15H2,1H3,(H,27,32)(H,28,30)/b21-13+;19-12+;17-10+;16-11+;18-11+
InChIKeyKEXWXTFFZRVFFU-GUMBTMRXSA-N
XLogP19.63
TPSA583.80 Ų
H-Bond Donors16
H-Bond Acceptors40
Rotatable Bonds47
Heavy Atoms182
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002564.22
LogP ≤ 519.63
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
The IUPAC name of (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (CID 159114675) is (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CC(=O)CC(C)C(C)C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CCC(F)(F)F)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CCC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CCCC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NC(=O)OCCOC)CC3)nc12.
What is the InChIKey of (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
The InChIKey is KEXWXTFFZRVFFU-GUMBTMRXSA-N. The full InChI is InChI=1S/C29H40N6O2.C26H36N6O3S.C25H31F3N6O3S.C25H33N7O4.C25H34N6O3S/c1-17(2)18(3)11-25(36)12-20-5-7-23(8-6-20)32-26-15-27(33-24-9-10-24)35-29(34-26)22(16-30-35)13-21-14-28(37)31-19(21)4;1-3-4-11-36(34,35)16-18-5-7-21(8-6-18)29-23-14-24(30-22-9-10-22)32-26(31-23)20(15-27-32)12-19-13-25(33)28-17(19)2;1-15-17(11-23(35)30-15)10-18-13-29-34-22(32-20-6-7-20)12-21(33-24(18)34)31-19-4-2-16(3-5-19)14-38(36,37)9-8-25(26,27)28;1-15-16(12-23(33)27-15)11-17-14-26-32-22(29-19-5-6-19)13-21(31-24(17)32)28-18-3-7-20(8-4-18)30-25(34)36-10-9-35-2;1-3-10-35(33,34)15-17-4-6-20(7-5-17)28-22-13-23(29-21-8-9-21)31-25(30-22)19(14-26-31)11-18-12-24(32)27-16(18)2/h13,15-18,20,23-24,33H,4-12,14H2,1-3H3,(H,31,37)(H,32,34);12,14-15,18,21-22,30H,2-11,13,16H2,1H3,(H,28,33)(H,29,31);10,12-13,16,19-20,32H,1-9,11,14H2,(H,30,35)(H,31,33);11,13-14,18-20,29H,1,3-10,12H2,2H3,(H,27,33)(H,28,31)(H,30,34);11,13-14,17,20-21,29H,2-10,12,15H2,1H3,(H,27,32)(H,28,30)/b21-13+;19-12+;17-10+;16-11+;18-11+.
What are the key properties of (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
(4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate has a molecular weight of 2564.22 g/mol, XLogP of 19.63, 47 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(4,5-dimethyl-2-oxohexyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-methoxyethyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 159114675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).