Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane
C148H168N56O7S7 — CID 157077473
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane
SMILES[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(C)(=O)=NC(C)c2ccccc2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(C)(=O)=NC2CCCCC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@@](C)(=O)=NC2CCCCC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@@](C)(=O)=N[C@H](C)c2ccccc2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@](C)(=O)=NC)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@](C)(=O)=NC2CCCCC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@](C)(=O)=N[C@H](C)c2ccccc2)C1
InChIInChI=1S/3C23H24N8OS.3C21H26N8OS.C16H18N8OS/c3*1-17(18-7-5-4-6-8-18)29-33(3,32)30-14-23(15-30,13-24-2)31-12-19(11-28-31)21-20-9-10-25-22(20)27-16-26-21;3*1-22-12-21(13-28(14-21)31(2,30)27-17-6-4-3-5-7-17)29-11-16(10-26-29)19-18-8-9-23-20(18)25-15-24-19;1-17-8-16(9-23(10-16)26(3,25)18-2)24-7-12(6-22-24)14-13-4-5-19-15(13)21-11-20-14/h3*4-12,16-17H,13-15H2,1,3H3,(H,25,26,27);3*8-11,15,17H,3-7,12-14H2,2H3,(H,23,24,25);4-7,11H,8-10H2,2-3H3,(H,19,20,21)/t17-,33+;17-,33-;;2*31-;;26-/m11.10.1/s1
InChIKeyADDHPVJJQXTDNV-MLHBDTDASA-N
MW3067.83 g/mol
LogP21.26
Rot. Bonds37
About Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane
Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane (PubChem CID 157077473) has the molecular formula C148H168N56O7S7 and a molecular weight of 3067.83 g/mol. Its IUPAC name is cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane.
Molecular Properties
| Compound Name | Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane |
|---|---|
| PubChem CID | 157077473 |
| Molecular Formula | C148H168N56O7S7 |
| Molecular Weight | 3067.83 g/mol |
| Exact Mass | 3065.26 |
| IUPAC Name | cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane |
| SMILES | [C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(C)(=O)=NC(C)c2ccccc2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(C)(=O)=NC2CCCCC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@@](C)(=O)=NC2CCCCC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@@](C)(=O)=N[C@H](C)c2ccccc2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@](C)(=O)=NC)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@](C)(=O)=NC2CCCCC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@](C)(=O)=N[C@H](C)c2ccccc2)C1 |
| InChI | InChI=1S/3C23H24N8OS.3C21H26N8OS.C16H18N8OS/c3*1-17(18-7-5-4-6-8-18)29-33(3,32)30-14-23(15-30,13-24-2)31-12-19(11-28-31)21-20-9-10-25-22(20)27-16-26-21;3*1-22-12-21(13-28(14-21)31(2,30)27-17-6-4-3-5-7-17)29-11-16(10-26-29)19-18-8-9-23-20(18)25-15-24-19;1-17-8-16(9-23(10-16)26(3,25)18-2)24-7-12(6-22-24)14-13-4-5-19-15(13)21-11-20-14/h3*4-12,16-17H,13-15H2,1,3H3,(H,25,26,27);3*8-11,15,17H,3-7,12-14H2,2H3,(H,23,24,25);4-7,11H,8-10H2,2-3H3,(H,19,20,21)/t17-,33+;17-,33-;;2*31-;;26-/m11.10.1/s1 |
| InChIKey | ADDHPVJJQXTDNV-MLHBDTDASA-N |
| XLogP | 21.26 |
| TPSA | 674.94 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 218 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3067.83 |
| LogP ≤ 5 | 21.26 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 42 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane?
The IUPAC name of Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane (CID 157077473) is cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane.
What is the SMILES notation for Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane?
The canonical SMILES for Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane is [C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(C)(=O)=NC(C)c2ccccc2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(C)(=O)=NC2CCCCC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@@](C)(=O)=NC2CCCCC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@@](C)(=O)=N[C@H](C)c2ccccc2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@](C)(=O)=NC)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@](C)(=O)=NC2CCCCC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN([S@](C)(=O)=N[C@H](C)c2ccccc2)C1.
What is the InChIKey of Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane?
The InChIKey is ADDHPVJJQXTDNV-MLHBDTDASA-N. The full InChI is InChI=1S/3C23H24N8OS.3C21H26N8OS.C16H18N8OS/c3*1-17(18-7-5-4-6-8-18)29-33(3,32)30-14-23(15-30,13-24-2)31-12-19(11-28-31)21-20-9-10-25-22(20)27-16-26-21;3*1-22-12-21(13-28(14-21)31(2,30)27-17-6-4-3-5-7-17)29-11-16(10-26-29)19-18-8-9-23-20(18)25-15-24-19;1-17-8-16(9-23(10-16)26(3,25)18-2)24-7-12(6-22-24)14-13-4-5-19-15(13)21-11-20-14/h3*4-12,16-17H,13-15H2,1,3H3,(H,25,26,27);3*8-11,15,17H,3-7,12-14H2,2H3,(H,23,24,25);4-7,11H,8-10H2,2-3H3,(H,19,20,21)/t17-,33+;17-,33-;;2*31-;;26-/m11.10.1/s1.
What are the key properties of Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane?
Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane has a molecular weight of 3067.83 g/mol, XLogP of 21.26, 37 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;cyclohexylimino-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-methylimino-oxo-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-[(1R)-1-phenylethyl]imino-λ6-sulfane;[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methyl-oxo-(1-phenylethylimino)-λ6-sulfane is sourced from PubChem (CID 157077473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157077473 — identifiers, structure, computed properties (public domain)
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