N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
C173H179ClFN37O8 — CID 158425506
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C(/C=C/CN(C)C)N1CCC(N(C)c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CCC(N(C)c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4Cl)cc23)C1.C=CC(=C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.O=C(/C=C/C1=CC=CC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
InChIInChI=1S/C27H32N6O.C27H25N5O2.C26H30N6O.C24H25N5O.C23H22ClN5O.C23H22FN5O.C23H23N5O/c1-21(10-8-15-31(2)3)33-16-14-23(19-33)32(4)27-25-18-22(30-26(25)28-20-29-27)11-9-17-34-24-12-6-5-7-13-24;33-25(13-12-20-7-4-5-8-20)32-15-14-22(18-32)31-27-24-17-21(30-26(24)28-19-29-27)9-6-16-34-23-10-2-1-3-11-23;1-20(9-7-14-31(2)3)32-15-13-22(18-32)30-26-24-17-21(29-25(24)27-19-28-26)10-8-16-33-23-11-5-4-6-12-23;1-4-18(2)29-13-12-20(16-29)28(3)24-22-15-19(27-23(22)25-17-26-24)9-8-14-30-21-10-6-5-7-11-21;2*1-3-16(2)29-11-10-18(14-29)28-23-19-13-17(27-22(19)25-15-26-23)7-6-12-30-21-9-5-4-8-20(21)24;1-3-17(2)28-12-11-19(15-28)27-23-21-14-18(26-22(21)24-16-25-23)8-7-13-29-20-9-5-4-6-10-20/h5-8,10,12-13,18,20,23H,1,14-17,19H2,2-4H3,(H,28,29,30);1-5,7,10-13,17,19,22H,8,14-16,18H2,(H2,28,29,30,31);4-7,9,11-12,17,19,22H,1,13-16,18H2,2-3H3,(H2,27,28,29,30);4-7,10-11,15,17,20H,1-2,12-14,16H2,3H3,(H,25,26,27);2*3-5,8-9,13,15,18H,1-2,10-12,14H2,(H2,25,26,27,28);3-6,9-10,14,16,19H,1-2,11-13,15H2,(H2,24,25,26,27)/b10-8+;13-12+;9-7+;;;;/t;;22-;;2*18-;19-/m..1.111/s1
InChIKeyHAZPZPWRFZLECS-BCMIFBPISA-N
MW2959.04 g/mol
LogP25.99
Rot. Bonds46
About N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158425506) has the molecular formula C173H179ClFN37O8 and a molecular weight of 2959.04 g/mol. Its IUPAC name is N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 158425506 |
| Molecular Formula | C173H179ClFN37O8 |
| Molecular Weight | 2959.04 g/mol |
| Exact Mass | 2956.44 |
| IUPAC Name | N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| SMILES | C=C(/C=C/CN(C)C)N1CCC(N(C)c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CCC(N(C)c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4Cl)cc23)C1.C=CC(=C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.O=C(/C=C/C1=CC=CC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1 |
| InChI | InChI=1S/C27H32N6O.C27H25N5O2.C26H30N6O.C24H25N5O.C23H22ClN5O.C23H22FN5O.C23H23N5O/c1-21(10-8-15-31(2)3)33-16-14-23(19-33)32(4)27-25-18-22(30-26(25)28-20-29-27)11-9-17-34-24-12-6-5-7-13-24;33-25(13-12-20-7-4-5-8-20)32-15-14-22(18-32)31-27-24-17-21(30-26(24)28-19-29-27)9-6-16-34-23-10-2-1-3-11-23;1-20(9-7-14-31(2)3)32-15-13-22(18-32)30-26-24-17-21(29-25(24)27-19-28-26)10-8-16-33-23-11-5-4-6-12-23;1-4-18(2)29-13-12-20(16-29)28(3)24-22-15-19(27-23(22)25-17-26-24)9-8-14-30-21-10-6-5-7-11-21;2*1-3-16(2)29-11-10-18(14-29)28-23-19-13-17(27-22(19)25-15-26-23)7-6-12-30-21-9-5-4-8-20(21)24;1-3-17(2)28-12-11-19(15-28)27-23-21-14-18(26-22(21)24-16-25-23)8-7-13-29-20-9-5-4-6-10-20/h5-8,10,12-13,18,20,23H,1,14-17,19H2,2-4H3,(H,28,29,30);1-5,7,10-13,17,19,22H,8,14-16,18H2,(H2,28,29,30,31);4-7,9,11-12,17,19,22H,1,13-16,18H2,2-3H3,(H2,27,28,29,30);4-7,10-11,15,17,20H,1-2,12-14,16H2,3H3,(H,25,26,27);2*3-5,8-9,13,15,18H,1-2,10-12,14H2,(H2,25,26,27,28);3-6,9-10,14,16,19H,1-2,11-13,15H2,(H2,24,25,26,27)/b10-8+;13-12+;9-7+;;;;/t;;22-;;2*18-;19-/m..1.111/s1 |
| InChIKey | HAZPZPWRFZLECS-BCMIFBPISA-N |
| XLogP | 25.99 |
| TPSA | 468.46 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 220 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2959.04 |
| LogP ≤ 5 | 25.99 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 37 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 158425506) is N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C=C(/C=C/CN(C)C)N1CCC(N(C)c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CCC(N(C)c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4Cl)cc23)C1.C=CC(=C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.O=C(/C=C/C1=CC=CC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.
What is the InChIKey of N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HAZPZPWRFZLECS-BCMIFBPISA-N. The full InChI is InChI=1S/C27H32N6O.C27H25N5O2.C26H30N6O.C24H25N5O.C23H22ClN5O.C23H22FN5O.C23H23N5O/c1-21(10-8-15-31(2)3)33-16-14-23(19-33)32(4)27-25-18-22(30-26(25)28-20-29-27)11-9-17-34-24-12-6-5-7-13-24;33-25(13-12-20-7-4-5-8-20)32-15-14-22(18-32)31-27-24-17-21(30-26(24)28-19-29-27)9-6-16-34-23-10-2-1-3-11-23;1-20(9-7-14-31(2)3)32-15-13-22(18-32)30-26-24-17-21(29-25(24)27-19-28-26)10-8-16-33-23-11-5-4-6-12-23;1-4-18(2)29-13-12-20(16-29)28(3)24-22-15-19(27-23(22)25-17-26-24)9-8-14-30-21-10-6-5-7-11-21;2*1-3-16(2)29-11-10-18(14-29)28-23-19-13-17(27-22(19)25-15-26-23)7-6-12-30-21-9-5-4-8-20(21)24;1-3-17(2)28-12-11-19(15-28)27-23-21-14-18(26-22(21)24-16-25-23)8-7-13-29-20-9-5-4-6-10-20/h5-8,10,12-13,18,20,23H,1,14-17,19H2,2-4H3,(H,28,29,30);1-5,7,10-13,17,19,22H,8,14-16,18H2,(H2,28,29,30,31);4-7,9,11-12,17,19,22H,1,13-16,18H2,2-3H3,(H2,27,28,29,30);4-7,10-11,15,17,20H,1-2,12-14,16H2,3H3,(H,25,26,27);2*3-5,8-9,13,15,18H,1-2,10-12,14H2,(H2,25,26,27,28);3-6,9-10,14,16,19H,1-2,11-13,15H2,(H2,24,25,26,27)/b10-8+;13-12+;9-7+;;;;/t;;22-;;2*18-;19-/m..1.111/s1.
What are the key properties of N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 2959.04 g/mol, XLogP of 25.99, 46 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158425506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158425506 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.