tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

C128H168N34O17S — CID 160576575

IUPACtert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
SMILESC=C1C/C(=C\c2cnn3c(N(C(=O)OC(C)(C)C)C4CC4)cc(NC4CCC(CC(=O)OC(C)(C)C)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)OC)CC4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NC(=O)CC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NC(=O)OCCOC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NS(=O)(=O)C4CC4)CC3)nc12
InChIInChI=1S/C32H44N6O5.C25H33N7O4.C24H31N7O3S.C24H31N7O2.C23H29N7O3/c1-19-14-21(29(40)34-19)16-22-18-33-38-26(37(24-12-13-24)30(41)43-32(5,6)7)17-25(36-28(22)38)35-23-10-8-20(9-11-23)15-27(39)42-31(2,3)4;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;1-14-15(11-23(32)26-14)10-16-13-25-31-22(28-18-2-3-18)12-21(29-24(16)31)27-17-4-6-19(7-5-17)30-35(33,34)20-8-9-20;1-3-22(32)29-19-8-4-17(5-9-19)27-20-12-21(28-18-6-7-18)31-24(30-20)16(13-25-31)10-15-11-23(33)26-14(15)2;1-13-9-14(22(31)25-13)10-15-12-24-30-20(27-17-5-6-17)11-19(29-21(15)30)26-16-3-7-18(8-4-16)28-23(32)33-2/h16-18,20,23-24H,1,8-15H2,2-7H3,(H,34,40)(H,35,36);11,13-14,18-20,29H,1,3-10,12H2,2H3,(H,27,33)(H,28,31)(H,30,34);10,12-13,17-20,28,30H,1-9,11H2,(H,26,32)(H,27,29);10,12-13,17-19,28H,2-9,11H2,1H3,(H,26,33)(H,27,30)(H,29,32);10-12,16-18,27H,1,3-9H2,2H3,(H,25,31)(H,26,29)(H,28,32)/b21-16+;16-11+;2*15-10+;14-10+
InChIKeyRBFPJYKLRBRKOW-DLKVDGPBSA-N
MW2487.04 g/mol
LogP16.86
Rot. Bonds37

About tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (PubChem CID 160576575) has the molecular formula C128H168N34O17S and a molecular weight of 2487.04 g/mol. Its IUPAC name is tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
PubChem CID160576575
Molecular FormulaC128H168N34O17S
Molecular Weight2487.04 g/mol
Exact Mass2485.30
IUPAC Nametert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
SMILESC=C1C/C(=C\c2cnn3c(N(C(=O)OC(C)(C)C)C4CC4)cc(NC4CCC(CC(=O)OC(C)(C)C)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)OC)CC4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NC(=O)CC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NC(=O)OCCOC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NS(=O)(=O)C4CC4)CC3)nc12
InChIInChI=1S/C32H44N6O5.C25H33N7O4.C24H31N7O3S.C24H31N7O2.C23H29N7O3/c1-19-14-21(29(40)34-19)16-22-18-33-38-26(37(24-12-13-24)30(41)43-32(5,6)7)17-25(36-28(22)38)35-23-10-8-20(9-11-23)15-27(39)42-31(2,3)4;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;1-14-15(11-23(32)26-14)10-16-13-25-31-22(28-18-2-3-18)12-21(29-24(16)31)27-17-4-6-19(7-5-17)30-35(33,34)20-8-9-20;1-3-22(32)29-19-8-4-17(5-9-19)27-20-12-21(28-18-6-7-18)31-24(30-20)16(13-25-31)10-15-11-23(33)26-14(15)2;1-13-9-14(22(31)25-13)10-15-12-24-30-20(27-17-5-6-17)11-19(29-21(15)30)26-16-3-7-18(8-4-16)28-23(32)33-2/h16-18,20,23-24H,1,8-15H2,2-7H3,(H,34,40)(H,35,36);11,13-14,18-20,29H,1,3-10,12H2,2H3,(H,27,33)(H,28,31)(H,30,34);10,12-13,17-20,28,30H,1-9,11H2,(H,26,32)(H,27,29);10,12-13,17-19,28H,2-9,11H2,1H3,(H,26,33)(H,27,30)(H,29,32);10-12,16-18,27H,1,3-9H2,2H3,(H,25,31)(H,26,29)(H,28,32)/b21-16+;16-11+;2*15-10+;14-10+
InChIKeyRBFPJYKLRBRKOW-DLKVDGPBSA-N
XLogP16.86
TPSA621.72 Ų
H-Bond Donors18
H-Bond Acceptors41
Rotatable Bonds37
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002487.04
LogP ≤ 516.86
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

(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
bis(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;(4E)-4-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 158548717
tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
CID 159494903
tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
CID 161604171
(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;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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 162168013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (CID 160576575) is tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is C=C1C/C(=C\c2cnn3c(N(C(=O)OC(C)(C)C)C4CC4)cc(NC4CCC(CC(=O)OC(C)(C)C)CC4)nc23)C(=O)N1.C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(NC(=O)OC)CC4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NC(=O)CC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NC(=O)OCCOC)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(NS(=O)(=O)C4CC4)CC3)nc12.
What is the InChIKey of tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
The InChIKey is RBFPJYKLRBRKOW-DLKVDGPBSA-N. The full InChI is InChI=1S/C32H44N6O5.C25H33N7O4.C24H31N7O3S.C24H31N7O2.C23H29N7O3/c1-19-14-21(29(40)34-19)16-22-18-33-38-26(37(24-12-13-24)30(41)43-32(5,6)7)17-25(36-28(22)38)35-23-10-8-20(9-11-23)15-27(39)42-31(2,3)4;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;1-14-15(11-23(32)26-14)10-16-13-25-31-22(28-18-2-3-18)12-21(29-24(16)31)27-17-4-6-19(7-5-17)30-35(33,34)20-8-9-20;1-3-22(32)29-19-8-4-17(5-9-19)27-20-12-21(28-18-6-7-18)31-24(30-20)16(13-25-31)10-15-11-23(33)26-14(15)2;1-13-9-14(22(31)25-13)10-15-12-24-30-20(27-17-5-6-17)11-19(29-21(15)30)26-16-3-7-18(8-4-16)28-23(32)33-2/h16-18,20,23-24H,1,8-15H2,2-7H3,(H,34,40)(H,35,36);11,13-14,18-20,29H,1,3-10,12H2,2H3,(H,27,33)(H,28,31)(H,30,34);10,12-13,17-20,28,30H,1-9,11H2,(H,26,32)(H,27,29);10,12-13,17-19,28H,2-9,11H2,1H3,(H,26,33)(H,27,30)(H,29,32);10-12,16-18,27H,1,3-9H2,2H3,(H,25,31)(H,26,29)(H,28,32)/b21-16+;16-11+;2*15-10+;14-10+.
What are the key properties of tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?
tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate has a molecular weight of 2487.04 g/mol, XLogP of 16.86, 37 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]acetate;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]cyclopropanesulfonamide;N-[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propanamide;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;methyl N-[4-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 160576575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).