6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
C34H36Cl2N8O3 — CID 170696658
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4cc5c(=O)n(C)c(CNC(C)C)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H36Cl2N8O3/c1-19(2)39-17-28-42-44-18-21(14-27(44)34(46)43(28)3)32-31(36)24(12-13-38-32)23-6-5-7-25(30(23)35)26-10-8-20(33(41-26)47-4)15-37-16-22-9-11-29(45)40-22/h5-8,10,12-14,18-19,22,37,39H,9,11,15-17H2,1-4H3,(H,40,45)/t22-/m0/s1
InChIKeyIBLRGUSIABDDPK-QFIPXVFZSA-N
MW675.62 g/mol
LogP5.01
Rot. Bonds11
About 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 170696658) has the molecular formula C34H36Cl2N8O3 and a molecular weight of 675.62 g/mol. Its IUPAC name is 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
Molecular Properties
| Compound Name | 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one |
|---|---|
| PubChem CID | 170696658 |
| Molecular Formula | C34H36Cl2N8O3 |
| Molecular Weight | 675.62 g/mol |
| Exact Mass | 674.23 |
| IUPAC Name | 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one |
| SMILES | COc1nc(-c2cccc(-c3ccnc(-c4cc5c(=O)n(C)c(CNC(C)C)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1 |
| InChI | InChI=1S/C34H36Cl2N8O3/c1-19(2)39-17-28-42-44-18-21(14-27(44)34(46)43(28)3)32-31(36)24(12-13-38-32)23-6-5-7-25(30(23)35)26-10-8-20(33(41-26)47-4)15-37-16-22-9-11-29(45)40-22/h5-8,10,12-14,18-19,22,37,39H,9,11,15-17H2,1-4H3,(H,40,45)/t22-/m0/s1 |
| InChIKey | IBLRGUSIABDDPK-QFIPXVFZSA-N |
| XLogP | 5.01 |
| TPSA | 127.47 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 675.62 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 170696658) is 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1nc(-c2cccc(-c3ccnc(-c4cc5c(=O)n(C)c(CNC(C)C)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IBLRGUSIABDDPK-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H36Cl2N8O3/c1-19(2)39-17-28-42-44-18-21(14-27(44)34(46)43(28)3)32-31(36)24(12-13-38-32)23-6-5-7-25(30(23)35)26-10-8-20(33(41-26)47-4)15-37-16-22-9-11-29(45)40-22/h5-8,10,12-14,18-19,22,37,39H,9,11,15-17H2,1-4H3,(H,40,45)/t22-/m0/s1.
What are the key properties of 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 675.62 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 170696658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170696658 — identifiers, structure, computed properties (public domain)
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