3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
C104H109ClN26O16 — CID 159440598
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC)c3c(C4=CCN=C4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(N(C)C)c4)c[nH]c3n2)c(OC)c1.CNCCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
InChIInChI=1S/C30H33N7O5.C27H25ClN6O4.C27H31N7O4.C20H20N6O3/c1-17-34-23-6-4-18(14-25(23)41-17)21-16-33-27-26(21)29(42-20-8-12-40-13-9-20)37-30(36-27)35-22-7-5-19(15-24(22)39-3)28(38)32-11-10-31-2;1-14-31-21-6-3-15(12-22(21)37-14)18-13-30-24-23(18)26(38-17-7-9-36-10-8-17)34-27(33-24)32-20-5-4-16(11-19(20)28)25(35)29-2;1-28-25(35)17-5-6-20(21(13-17)36-4)31-27-32-24-23(26(33-27)38-18-8-11-37-12-9-18)19(15-30-24)16-7-10-29-22(14-16)34(2)3;1-21-18(27)11-4-5-14(15(8-11)28-2)24-20-25-17-16(19(26-20)29-3)13(10-23-17)12-6-7-22-9-12/h4-7,14-16,20,31H,8-13H2,1-3H3,(H,32,38)(H2,33,35,36,37);3-6,11-13,17H,7-10H2,1-2H3,(H,29,35)(H2,30,32,33,34);5-7,10,13-15,18H,8-9,11-12H2,1-4H3,(H,28,35)(H2,30,31,32,33);4-6,8-10H,7H2,1-3H3,(H,21,27)(H2,23,24,25,26)
InChIKeyLSCVEFGMYPTCSF-UHFFFAOYSA-N
MW2014.63 g/mol
LogP16.02
Rot. Bonds30
About 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 159440598) has the molecular formula C104H109ClN26O16 and a molecular weight of 2014.63 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide |
|---|---|
| PubChem CID | 159440598 |
| Molecular Formula | C104H109ClN26O16 |
| Molecular Weight | 2014.63 g/mol |
| Exact Mass | 2012.82 |
| IUPAC Name | 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide |
| SMILES | CNC(=O)c1ccc(Nc2nc(OC)c3c(C4=CCN=C4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(N(C)C)c4)c[nH]c3n2)c(OC)c1.CNCCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1 |
| InChI | InChI=1S/C30H33N7O5.C27H25ClN6O4.C27H31N7O4.C20H20N6O3/c1-17-34-23-6-4-18(14-25(23)41-17)21-16-33-27-26(21)29(42-20-8-12-40-13-9-20)37-30(36-27)35-22-7-5-19(15-24(22)39-3)28(38)32-11-10-31-2;1-14-31-21-6-3-15(12-22(21)37-14)18-13-30-24-23(18)26(38-17-7-9-36-10-8-17)34-27(33-24)32-20-5-4-16(11-19(20)28)25(35)29-2;1-28-25(35)17-5-6-20(21(13-17)36-4)31-27-32-24-23(26(33-27)38-18-8-11-37-12-9-18)19(15-30-24)16-7-10-29-22(14-16)34(2)3;1-21-18(27)11-4-5-14(15(8-11)28-2)24-20-25-17-16(19(26-20)29-3)13(10-23-17)12-6-7-22-9-12/h4-7,14-16,20,31H,8-13H2,1-3H3,(H,32,38)(H2,33,35,36,37);3-6,11-13,17H,7-10H2,1-2H3,(H,29,35)(H2,30,32,33,34);5-7,10,13-15,18H,8-9,11-12H2,1-4H3,(H,28,35)(H2,30,31,32,33);4-6,8-10H,7H2,1-3H3,(H,21,27)(H2,23,24,25,26) |
| InChIKey | LSCVEFGMYPTCSF-UHFFFAOYSA-N |
| XLogP | 16.02 |
| TPSA | 515.68 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 147 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2014.63 |
| LogP ≤ 5 | 16.02 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 159440598) is 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(OC)c3c(C4=CCN=C4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(N(C)C)c4)c[nH]c3n2)c(OC)c1.CNCCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.
What is the InChIKey of 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is LSCVEFGMYPTCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O5.C27H25ClN6O4.C27H31N7O4.C20H20N6O3/c1-17-34-23-6-4-18(14-25(23)41-17)21-16-33-27-26(21)29(42-20-8-12-40-13-9-20)37-30(36-27)35-22-7-5-19(15-24(22)39-3)28(38)32-11-10-31-2;1-14-31-21-6-3-15(12-22(21)37-14)18-13-30-24-23(18)26(38-17-7-9-36-10-8-17)34-27(33-24)32-20-5-4-16(11-19(20)28)25(35)29-2;1-28-25(35)17-5-6-20(21(13-17)36-4)31-27-32-24-23(26(33-27)38-18-8-11-37-12-9-18)19(15-30-24)16-7-10-29-22(14-16)34(2)3;1-21-18(27)11-4-5-14(15(8-11)28-2)24-20-25-17-16(19(26-20)29-3)13(10-23-17)12-6-7-22-9-12/h4-7,14-16,20,31H,8-13H2,1-3H3,(H,32,38)(H2,33,35,36,37);3-6,11-13,17H,7-10H2,1-2H3,(H,29,35)(H2,30,32,33,34);5-7,10,13-15,18H,8-9,11-12H2,1-4H3,(H,28,35)(H2,30,31,32,33);4-6,8-10H,7H2,1-3H3,(H,21,27)(H2,23,24,25,26).
What are the key properties of 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 2014.63 g/mol, XLogP of 16.02, 30 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-[2-(dimethylamino)-4-pyridinyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;3-methoxy-4-[[4-methoxy-5-(2H-pyrrol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-[2-(methylamino)ethyl]-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 159440598), 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 159440598 — 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.