N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane
C33H39ClF3N9O4 — CID 172629731
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane
SMILESCCC.CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H31ClF3N9O4.C3H8/c1-5-20-25(41-8-10-42(11-9-41)29(47)24-26(45)16(2)36-15-37-24)27(46)23-28(35-13-21(39-23)40(3)4)43(20)14-22(44)38-19-7-6-17(12-18(19)31)30(32,33)34;1-3-2/h6-7,12-13,15,45H,5,8-11,14H2,1-4H3,(H,38,44);3H2,1-2H3
InChIKeyMCQTYCLQFHDXKK-UHFFFAOYSA-N
MW718.18 g/mol
LogP4.91
Rot. Bonds7
About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane (PubChem CID 172629731) has the molecular formula C33H39ClF3N9O4 and a molecular weight of 718.18 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane.
Molecular Properties
| Compound Name | N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane |
|---|---|
| PubChem CID | 172629731 |
| Molecular Formula | C33H39ClF3N9O4 |
| Molecular Weight | 718.18 g/mol |
| Exact Mass | 717.28 |
| IUPAC Name | N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane |
| SMILES | CCC.CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl |
| InChI | InChI=1S/C30H31ClF3N9O4.C3H8/c1-5-20-25(41-8-10-42(11-9-41)29(47)24-26(45)16(2)36-15-37-24)27(46)23-28(35-13-21(39-23)40(3)4)43(20)14-22(44)38-19-7-6-17(12-18(19)31)30(32,33)34;1-3-2/h6-7,12-13,15,45H,5,8-11,14H2,1-4H3,(H,38,44);3H2,1-2H3 |
| InChIKey | MCQTYCLQFHDXKK-UHFFFAOYSA-N |
| XLogP | 4.91 |
| TPSA | 149.68 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 718.18 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane (CID 172629731) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane is CCC.CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)c2nc(N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane?
The InChIKey is MCQTYCLQFHDXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N9O4.C3H8/c1-5-20-25(41-8-10-42(11-9-41)29(47)24-26(45)16(2)36-15-37-24)27(46)23-28(35-13-21(39-23)40(3)4)43(20)14-22(44)38-19-7-6-17(12-18(19)31)30(32,33)34;1-3-2/h6-7,12-13,15,45H,5,8-11,14H2,1-4H3,(H,38,44);3H2,1-2H3.
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane has a molecular weight of 718.18 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane is sourced from PubChem (CID 172629731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 172629731 — identifiers, structure, computed properties (public domain)
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