9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
C115H95F12N31O10S — CID 160556297
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccc(-n4cccn4)nc3)nc12.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccc(N4CCOCC4)nc3)nc12
InChIInChI=1S/C30H27F3N8O3.C29H22F3N9O2.C29H24F3N7O3.C27H22F3N7O2S/c31-30(32,33)21-15-19(2-5-24(21)39-9-7-34-8-10-39)41-27-20(28(42)38-29(41)43)17-35-23-4-3-22(37-26(23)27)18-1-6-25(36-16-18)40-11-13-44-14-12-40;30-29(31,32)20-14-18(3-6-23(20)39-12-9-33-10-13-39)41-26-19(27(42)38-28(41)43)16-34-22-5-4-21(37-25(22)26)17-2-7-24(35-15-17)40-11-1-8-36-40;1-16(40)12-18-3-2-17(14-34-18)22-5-6-23-25(36-22)26-20(15-35-23)27(41)37-28(42)39(26)19-4-7-24(21(13-19)29(30,31)32)38-10-8-33-9-11-38;1-40-22-7-2-15(13-33-22)19-4-5-20-23(34-19)24-17(14-32-20)25(38)35-26(39)37(24)16-3-6-21(18(12-16)27(28,29)30)36-10-8-31-9-11-36/h1-6,15-17,34H,7-14H2,(H,38,42,43);1-8,11,14-16,33H,9-10,12-13H2,(H,38,42,43);2-7,13-15,33H,8-12H2,1H3,(H,37,41,42);2-7,12-14,31H,8-11H2,1H3,(H,35,38,39)
InChIKeyQYSNWMDXJNVQDP-UHFFFAOYSA-N
MW2331.27 g/mol
LogP13.33
Rot. Bonds17
About 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 160556297) has the molecular formula C115H95F12N31O10S and a molecular weight of 2331.27 g/mol. Its IUPAC name is 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
Molecular Properties
| Compound Name | 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione |
|---|---|
| PubChem CID | 160556297 |
| Molecular Formula | C115H95F12N31O10S |
| Molecular Weight | 2331.27 g/mol |
| Exact Mass | 2329.74 |
| IUPAC Name | 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione |
| SMILES | CC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccc(-n4cccn4)nc3)nc12.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccc(N4CCOCC4)nc3)nc12 |
| InChI | InChI=1S/C30H27F3N8O3.C29H22F3N9O2.C29H24F3N7O3.C27H22F3N7O2S/c31-30(32,33)21-15-19(2-5-24(21)39-9-7-34-8-10-39)41-27-20(28(42)38-29(41)43)17-35-23-4-3-22(37-26(23)27)18-1-6-25(36-16-18)40-11-13-44-14-12-40;30-29(31,32)20-14-18(3-6-23(20)39-12-9-33-10-13-39)41-26-19(27(42)38-28(41)43)16-34-22-5-4-21(37-25(22)26)17-2-7-24(35-15-17)40-11-1-8-36-40;1-16(40)12-18-3-2-17(14-34-18)22-5-6-23-25(36-22)26-20(15-35-23)27(41)37-28(42)39(26)19-4-7-24(21(13-19)29(30,31)32)38-10-8-33-9-11-38;1-40-22-7-2-15(13-33-22)19-4-5-20-23(34-19)24-17(14-32-20)25(38)35-26(39)37(24)16-3-6-21(18(12-16)27(28,29)30)36-10-8-31-9-11-36/h1-6,15-17,34H,7-14H2,(H,38,42,43);1-8,11,14-16,33H,9-10,12-13H2,(H,38,42,43);2-7,13-15,33H,8-12H2,1H3,(H,37,41,42);2-7,12-14,31H,8-11H2,1H3,(H,35,38,39) |
| InChIKey | QYSNWMDXJNVQDP-UHFFFAOYSA-N |
| XLogP | 13.33 |
| TPSA | 482.56 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 169 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2331.27 |
| LogP ≤ 5 | 13.33 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 38 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 160556297) is 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3n2)cn1.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccc(-n4cccn4)nc3)nc12.O=c1[nH]c(=O)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c2c1cnc1ccc(-c3ccc(N4CCOCC4)nc3)nc12.
What is the InChIKey of 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is QYSNWMDXJNVQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O3.C29H22F3N9O2.C29H24F3N7O3.C27H22F3N7O2S/c31-30(32,33)21-15-19(2-5-24(21)39-9-7-34-8-10-39)41-27-20(28(42)38-29(41)43)17-35-23-4-3-22(37-26(23)27)18-1-6-25(36-16-18)40-11-13-44-14-12-40;30-29(31,32)20-14-18(3-6-23(20)39-12-9-33-10-13-39)41-26-19(27(42)38-28(41)43)16-34-22-5-4-21(37-25(22)26)17-2-7-24(35-15-17)40-11-1-8-36-40;1-16(40)12-18-3-2-17(14-34-18)22-5-6-23-25(36-22)26-20(15-35-23)27(41)37-28(42)39(26)19-4-7-24(21(13-19)29(30,31)32)38-10-8-33-9-11-38;1-40-22-7-2-15(13-33-22)19-4-5-20-23(34-19)24-17(14-32-20)25(38)35-26(39)37(24)16-3-6-21(18(12-16)27(28,29)30)36-10-8-31-9-11-36/h1-6,15-17,34H,7-14H2,(H,38,42,43);1-8,11,14-16,33H,9-10,12-13H2,(H,38,42,43);2-7,13-15,33H,8-12H2,1H3,(H,37,41,42);2-7,12-14,31H,8-11H2,1H3,(H,35,38,39).
What are the key properties of 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 2331.27 g/mol, XLogP of 13.33, 17 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 160556297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160556297 — identifiers, structure, computed properties (public domain)
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