(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate

C99H119FN32O9 — CID 158577871

About (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate

(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate (PubChem CID 158577871) has the molecular formula C99H119FN32O9 and a molecular weight of 1920.25 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;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
• PubChem CID: 158577871
• Molecular Formula: C99H119FN32O9
• Molecular Weight: 1920.25 g/mol
• Exact Mass: 1918.98
• IUPAC Name: (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(N)CC4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CC[C@@H](F)C3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)CC(C)(C)C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)OCC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(NN3CCOCC3)nc12
• InChI: InChI=1S/C21H27N7O.C21H26N6O2.C20H25N7O2.C19H21FN6O.C18H20N6O3/c1-12-8-13(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;1-12-13(8-18(28)23-12)7-14-11-22-27-17(24-15-5-6-15)9-16(26-20(14)27)25-19(29)10-21(2,3)4;1-13-15(9-19(28)23-13)8-16-12-22-27-18(21-11-14-2-3-14)10-17(24-20(16)27)25-26-4-6-29-7-5-26;1-11-12(7-18(27)22-11)6-13-9-21-26-17(23-15-2-3-15)8-16(24-19(13)26)25-5-4-14(20)10-25;1-3-27-18(26)23-14-8-15(21-13-4-5-13)24-17(22-14)12(9-19-24)6-11-7-16(25)20-10(11)2/h9-11,15-17,26H,1-8,22H2,(H,24,29)(H,25,27);7,9,11,15,24H,1,5-6,8,10H2,2-4H3,(H,23,28)(H,25,26,29);8,10,12,14,21H,1-7,9,11H2,(H,23,28)(H,24,25);6,8-9,14-15,23H,1-5,7,10H2,(H,22,27);6,8-9,13,21H,2-5,7H2,1H3,(H,20,25)(H,22,23,26)/b13-9+;13-7+;15-8+;12-6+;11-6+/t;;;14-;/m...1./s1
• InChIKey: HSWPSJKAKKNBOM-NVZYAQSZSA-N
• XLogP: 11.68
• TPSA: 489.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1920.25
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

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;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?

The IUPAC name of (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate (CID 158577871) is (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate.

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;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?

The canonical SMILES for (3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(N)CC4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CC[C@@H](F)C3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)CC(C)(C)C)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)OCC)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC3CC3)cc(NN3CCOCC3)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;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?

The InChIKey is HSWPSJKAKKNBOM-NVZYAQSZSA-N. The full InChI is InChI=1S/C21H27N7O.C21H26N6O2.C20H25N7O2.C19H21FN6O.C18H20N6O3/c1-12-8-13(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;1-12-13(8-18(28)23-12)7-14-11-22-27-17(24-15-5-6-15)9-16(26-20(14)27)25-19(29)10-21(2,3)4;1-13-15(9-19(28)23-13)8-16-12-22-27-18(21-11-14-2-3-14)10-17(24-20(16)27)25-26-4-6-29-7-5-26;1-11-12(7-18(27)22-11)6-13-9-21-26-17(23-15-2-3-15)8-16(24-19(13)26)25-5-4-14(20)10-25;1-3-27-18(26)23-14-8-15(21-13-4-5-13)24-17(22-14)12(9-19-24)6-11-7-16(25)20-10(11)2/h9-11,15-17,26H,1-8,22H2,(H,24,29)(H,25,27);7,9,11,15,24H,1,5-6,8,10H2,2-4H3,(H,23,28)(H,25,26,29);8,10,12,14,21H,1-7,9,11H2,(H,23,28)(H,24,25);6,8-9,14-15,23H,1-5,7,10H2,(H,22,27);6,8-9,13,21H,2-5,7H2,1H3,(H,20,25)(H,22,23,26)/b13-9+;13-7+;15-8+;12-6+;11-6+/t;;;14-;/m...1./s1.

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;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?

(3E)-3-[[5-[(4-aminocyclohexyl)amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate has a molecular weight of 1920.25 g/mol, XLogP of 11.68, 25 rotatable bonds, 15 hydrogen bond donors, and 34 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;(4E)-4-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]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]-3,3-dimethylbutanamide;(4E)-4-[[7-(cyclopropylmethylamino)-5-(morpholin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;ethyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 158577871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).