(4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
C92H96F3N29O8S4 — CID 158821364
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
SMILESC=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N(C)CCCN(C)C)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N4CCC4)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NC(C)(C)C)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCC(F)(F)F)s3)nc12
InChIInChI=1S/C25H30N8O2S.C23H25N7O2S.C22H20F3N7O2S.C22H21N7O2S/c1-15-18(30-25(35)27-15)12-16-14-26-33-22(28-17-6-7-17)13-19(29-23(16)33)20-8-9-21(36-20)24(34)32(4)11-5-10-31(2)3;1-12-15(28-22(32)25-12)9-13-11-24-30-19(26-14-5-6-14)10-16(27-20(13)30)17-7-8-18(33-17)21(31)29-23(2,3)4;1-11-14(31-21(34)28-11)8-12-10-27-32-18(29-13-2-3-13)9-15(30-19(12)32)16-4-5-17(35-16)20(33)26-7-6-22(23,24)25;1-12-15(27-22(31)24-12)9-13-11-23-29-19(25-14-3-4-14)10-16(26-20(13)29)17-5-6-18(32-17)21(30)28-7-2-8-28/h8-9,12-14,17,28H,1,5-7,10-11H2,2-4H3,(H2,27,30,35);7-11,14,26H,1,5-6H2,2-4H3,(H,29,31)(H2,25,28,32);4-5,8-10,13,29H,1-3,6-7H2,(H,26,33)(H2,28,31,34);5-6,9-11,14,25H,1-4,7-8H2,(H2,24,27,31)/b18-12-;15-9-;14-8-;15-9-
InChIKeyIVXIQLMFAGDPER-WAPPRICTSA-N
MW1921.24 g/mol
LogP6.23
Rot. Bonds26
About (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
(4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide (PubChem CID 158821364) has the molecular formula C92H96F3N29O8S4 and a molecular weight of 1921.24 g/mol. Its IUPAC name is (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide.
Molecular Properties
| Compound Name | (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide |
|---|---|
| PubChem CID | 158821364 |
| Molecular Formula | C92H96F3N29O8S4 |
| Molecular Weight | 1921.24 g/mol |
| Exact Mass | 1919.68 |
| IUPAC Name | (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide |
| SMILES | C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N(C)CCCN(C)C)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N4CCC4)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NC(C)(C)C)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCC(F)(F)F)s3)nc12 |
| InChI | InChI=1S/C25H30N8O2S.C23H25N7O2S.C22H20F3N7O2S.C22H21N7O2S/c1-15-18(30-25(35)27-15)12-16-14-26-33-22(28-17-6-7-17)13-19(29-23(16)33)20-8-9-21(36-20)24(34)32(4)11-5-10-31(2)3;1-12-15(28-22(32)25-12)9-13-11-24-30-19(26-14-5-6-14)10-16(27-20(13)30)17-7-8-18(33-17)21(31)29-23(2,3)4;1-11-14(31-21(34)28-11)8-12-10-27-32-18(29-13-2-3-13)9-15(30-19(12)32)16-4-5-17(35-16)20(33)26-7-6-22(23,24)25;1-12-15(27-22(31)24-12)9-13-11-23-29-19(25-14-3-4-14)10-16(26-20(13)29)17-5-6-18(32-17)21(30)28-7-2-8-28/h8-9,12-14,17,28H,1,5-7,10-11H2,2-4H3,(H2,27,30,35);7-11,14,26H,1,5-6H2,2-4H3,(H,29,31)(H2,25,28,32);4-5,8-10,13,29H,1-3,6-7H2,(H,26,33)(H2,28,31,34);5-6,9-11,14,25H,1-4,7-8H2,(H2,24,27,31)/b18-12-;15-9-;14-8-;15-9- |
| InChIKey | IVXIQLMFAGDPER-WAPPRICTSA-N |
| XLogP | 6.23 |
| TPSA | 465.54 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 136 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1921.24 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 29 |
Frequently Asked Questions
What is the IUPAC name of (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
The IUPAC name of (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide (CID 158821364) is (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide.
What is the SMILES notation for (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
The canonical SMILES for (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide is C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N(C)CCCN(C)C)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N4CCC4)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NC(C)(C)C)s3)nc12.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)NCCC(F)(F)F)s3)nc12.
What is the InChIKey of (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
The InChIKey is IVXIQLMFAGDPER-WAPPRICTSA-N. The full InChI is InChI=1S/C25H30N8O2S.C23H25N7O2S.C22H20F3N7O2S.C22H21N7O2S/c1-15-18(30-25(35)27-15)12-16-14-26-33-22(28-17-6-7-17)13-19(29-23(16)33)20-8-9-21(36-20)24(34)32(4)11-5-10-31(2)3;1-12-15(28-22(32)25-12)9-13-11-24-30-19(26-14-5-6-14)10-16(27-20(13)30)17-7-8-18(33-17)21(31)29-23(2,3)4;1-11-14(31-21(34)28-11)8-12-10-27-32-18(29-13-2-3-13)9-15(30-19(12)32)16-4-5-17(35-16)20(33)26-7-6-22(23,24)25;1-12-15(27-22(31)24-12)9-13-11-23-29-19(25-14-3-4-14)10-16(26-20(13)29)17-5-6-18(32-17)21(30)28-7-2-8-28/h8-9,12-14,17,28H,1,5-7,10-11H2,2-4H3,(H2,27,30,35);7-11,14,26H,1,5-6H2,2-4H3,(H,29,31)(H2,25,28,32);4-5,8-10,13,29H,1-3,6-7H2,(H,26,33)(H2,28,31,34);5-6,9-11,14,25H,1-4,7-8H2,(H2,24,27,31)/b18-12-;15-9-;14-8-;15-9-.
What are the key properties of (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?
(4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide has a molecular weight of 1921.24 g/mol, XLogP of 6.23, 26 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-[5-(azetidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-tert-butyl-5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[3-(dimethylamino)propyl]-N-methylthiophene-2-carboxamide;5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide is sourced from PubChem (CID 158821364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158821364 — identifiers, structure, computed properties (public domain)
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