Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten
C75H85ClN19O7S2W- — CID 158884205
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcarbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten
SMILESC.C.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)cnn1C.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cnn(C)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(Cl)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.[CH3-].[W]
InChIInChI=1S/C28H29N7O3S.C23H22ClN5O3S.C21H23N7O.2CH4.CH3.W/c1-18-5-7-21(8-6-18)39(36,37)35-12-10-23-22(9-11-29-28(23)35)27-31-25(24-16-30-33(4)20(24)3)15-26(32-27)34-13-14-38-17-19(34)2;1-15-3-5-17(6-4-15)33(30,31)29-10-8-19-18(7-9-25-23(19)29)22-26-20(24)13-21(27-22)28-11-12-32-14-16(28)2;1-13-12-29-9-8-28(13)19-10-18(17-11-24-27(3)14(17)2)25-21(26-19)16-5-7-23-20-15(16)4-6-22-20;;;;/h5-12,15-16,19H,13-14,17H2,1-4H3;3-10,13,16H,11-12,14H2,1-2H3;4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,23);2*1H4;1H3;/q;;;;;-1;/t19-;16-;13-;;;;/m111..../s1
InChIKeyKVGWMTJZLACAON-LGOQOWJFSA-N
MW1648.06 g/mol
LogP12.56
Rot. Bonds12
About Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten
Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten (PubChem CID 158884205) has the molecular formula C75H85ClN19O7S2W- and a molecular weight of 1648.06 g/mol. Its IUPAC name is carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten.
Molecular Properties
| Compound Name | Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten |
|---|---|
| PubChem CID | 158884205 |
| Molecular Formula | C75H85ClN19O7S2W- |
| Molecular Weight | 1648.06 g/mol |
| Exact Mass | 1646.55 |
| IUPAC Name | carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten |
| SMILES | C.C.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)cnn1C.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cnn(C)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(Cl)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.[CH3-].[W] |
| InChI | InChI=1S/C28H29N7O3S.C23H22ClN5O3S.C21H23N7O.2CH4.CH3.W/c1-18-5-7-21(8-6-18)39(36,37)35-12-10-23-22(9-11-29-28(23)35)27-31-25(24-16-30-33(4)20(24)3)15-26(32-27)34-13-14-38-17-19(34)2;1-15-3-5-17(6-4-15)33(30,31)29-10-8-19-18(7-9-25-23(19)29)22-26-20(24)13-21(27-22)28-11-12-32-14-16(28)2;1-13-12-29-9-8-28(13)19-10-18(17-11-24-27(3)14(17)2)25-21(26-19)16-5-7-23-20-15(16)4-6-22-20;;;;/h5-12,15-16,19H,13-14,17H2,1-4H3;3-10,13,16H,11-12,14H2,1-2H3;4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,23);2*1H4;1H3;/q;;;;;-1;/t19-;16-;13-;;;;/m111..../s1 |
| InChIKey | KVGWMTJZLACAON-LGOQOWJFSA-N |
| XLogP | 12.56 |
| TPSA | 282.99 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1648.06 |
| LogP ≤ 5 | 12.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten?
The IUPAC name of Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten (CID 158884205) is carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten.
What is the SMILES notation for Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten?
The canonical SMILES for Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten is C.C.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)cnn1C.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5cnn(C)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(Cl)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.[CH3-].[W].
What is the InChIKey of Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten?
The InChIKey is KVGWMTJZLACAON-LGOQOWJFSA-N. The full InChI is InChI=1S/C28H29N7O3S.C23H22ClN5O3S.C21H23N7O.2CH4.CH3.W/c1-18-5-7-21(8-6-18)39(36,37)35-12-10-23-22(9-11-29-28(23)35)27-31-25(24-16-30-33(4)20(24)3)15-26(32-27)34-13-14-38-17-19(34)2;1-15-3-5-17(6-4-15)33(30,31)29-10-8-19-18(7-9-25-23(19)29)22-26-20(24)13-21(27-22)28-11-12-32-14-16(28)2;1-13-12-29-9-8-28(13)19-10-18(17-11-24-27(3)14(17)2)25-21(26-19)16-5-7-23-20-15(16)4-6-22-20;;;;/h5-12,15-16,19H,13-14,17H2,1-4H3;3-10,13,16H,11-12,14H2,1-2H3;4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,23);2*1H4;1H3;/q;;;;;-1;/t19-;16-;13-;;;;/m111..../s1.
What are the key properties of Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten?
Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten has a molecular weight of 1648.06 g/mol, XLogP of 12.56, 12 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for Carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,5-dimethylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;methane;tungsten is sourced from PubChem (CID 158884205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158884205 — identifiers, structure, computed properties (public domain)
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