9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
C175H160F18N46O10S2 — CID 161365465
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
SMILESCC(=O)Cc1ccc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1.CN1Cc2cnc3ccc(-c4ccc(-n5cccn5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.CN1Cc2cnc3ccc(-c4ccc(N5CCOCC5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.CN1Cc2cnc3ccc(-c4ccc(S(C)(=O)=O)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.CSc1ccc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1
InChIInChI=1S/C31H31F3N8O2.C30H26F3N9O.C30H28F3N7O2.C28H23F3N8O.C28H26F3N7O3S.C28H26F3N7OS/c1-39-19-21-18-36-25-5-4-24(20-2-7-27(37-17-20)41-12-14-44-15-13-41)38-28(25)29(21)42(30(39)43)22-3-6-26(23(16-22)31(32,33)34)40-10-8-35-9-11-40;1-39-18-20-17-35-24-6-5-23(19-3-8-26(36-16-19)41-12-2-9-37-41)38-27(24)28(20)42(29(39)43)21-4-7-25(22(15-21)30(31,32)33)40-13-10-34-11-14-40;1-18(41)13-21-4-3-19(15-35-21)24-6-7-25-27(37-24)28-20(16-36-25)17-38(2)29(42)40(28)22-5-8-26(23(14-22)30(31,32)33)39-11-9-34-10-12-39;1-32-24-8-3-17(14-35-24)21-5-6-22-25(36-21)26-18(15-34-22)16-37(2)27(40)39(26)19-4-7-23(20(13-19)28(29,30)31)38-11-9-33-10-12-38;1-36-16-18-15-33-22-6-5-21(17-3-8-24(34-14-17)42(2,40)41)35-25(22)26(18)38(27(36)39)19-4-7-23(20(13-19)28(29,30)31)37-11-9-32-10-12-37;1-36-16-18-15-33-22-6-5-21(17-3-8-24(40-2)34-14-17)35-25(22)26(18)38(27(36)39)19-4-7-23(20(13-19)28(29,30)31)37-11-9-32-10-12-37/h2-7,16-18,35H,8-15,19H2,1H3;2-9,12,15-17,34H,10-11,13-14,18H2,1H3;3-8,14-16,34H,9-13,17H2,1-2H3;3-8,13-15,33H,9-12,16H2,2H3;3-8,13-15,32H,9-12,16H2,1-2H3;3-8,13-15,32H,9-12,16H2,1-2H3
InChIKeyVPTFWQIOMWQZAB-UHFFFAOYSA-N
MW3473.61 g/mol
LogP29.77
Rot. Bonds24
About 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one
9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (PubChem CID 161365465) has the molecular formula C175H160F18N46O10S2 and a molecular weight of 3473.61 g/mol. Its IUPAC name is 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.
Molecular Properties
| Compound Name | 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one |
|---|---|
| PubChem CID | 161365465 |
| Molecular Formula | C175H160F18N46O10S2 |
| Molecular Weight | 3473.61 g/mol |
| Exact Mass | 3471.26 |
| IUPAC Name | 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one |
| SMILES | CC(=O)Cc1ccc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1.CN1Cc2cnc3ccc(-c4ccc(-n5cccn5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.CN1Cc2cnc3ccc(-c4ccc(N5CCOCC5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.CN1Cc2cnc3ccc(-c4ccc(S(C)(=O)=O)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.CSc1ccc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1 |
| InChI | InChI=1S/C31H31F3N8O2.C30H26F3N9O.C30H28F3N7O2.C28H23F3N8O.C28H26F3N7O3S.C28H26F3N7OS/c1-39-19-21-18-36-25-5-4-24(20-2-7-27(37-17-20)41-12-14-44-15-13-41)38-28(25)29(21)42(30(39)43)22-3-6-26(23(16-22)31(32,33)34)40-10-8-35-9-11-40;1-39-18-20-17-35-24-6-5-23(19-3-8-26(36-16-19)41-12-2-9-37-41)38-27(24)28(20)42(29(39)43)21-4-7-25(22(15-21)30(31,32)33)40-13-10-34-11-14-40;1-18(41)13-21-4-3-19(15-35-21)24-6-7-25-27(37-24)28-20(16-36-25)17-38(2)29(42)40(28)22-5-8-26(23(14-22)30(31,32)33)39-11-9-34-10-12-39;1-32-24-8-3-17(14-35-24)21-5-6-22-25(36-21)26-18(15-34-22)16-37(2)27(40)39(26)19-4-7-23(20(13-19)28(29,30)31)38-11-9-33-10-12-38;1-36-16-18-15-33-22-6-5-21(17-3-8-24(34-14-17)42(2,40)41)35-25(22)26(18)38(27(36)39)19-4-7-23(20(13-19)28(29,30)31)37-11-9-32-10-12-37;1-36-16-18-15-33-22-6-5-21(17-3-8-24(40-2)34-14-17)35-25(22)26(18)38(27(36)39)19-4-7-23(20(13-19)28(29,30)31)37-11-9-32-10-12-37/h2-7,16-18,35H,8-15,19H2,1H3;2-9,12,15-17,34H,10-11,13-14,18H2,1H3;3-8,14-16,34H,9-13,17H2,1-2H3;3-8,13-15,33H,9-12,16H2,2H3;3-8,13-15,32H,9-12,16H2,1-2H3;3-8,13-15,32H,9-12,16H2,1-2H3 |
| InChIKey | VPTFWQIOMWQZAB-UHFFFAOYSA-N |
| XLogP | 29.77 |
| TPSA | 550.80 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 251 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3473.61 |
| LogP ≤ 5 | 29.77 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 44 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The IUPAC name of 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one (CID 161365465) is 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one.
What is the SMILES notation for 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The canonical SMILES for 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is CC(=O)Cc1ccc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1.CN1Cc2cnc3ccc(-c4ccc(-n5cccn5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.CN1Cc2cnc3ccc(-c4ccc(N5CCOCC5)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.CN1Cc2cnc3ccc(-c4ccc(S(C)(=O)=O)nc4)nc3c2N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C1=O.CSc1ccc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(c3n2)N(c2ccc(N3CCNCC3)c(C(F)(F)F)c2)C(=O)N(C)C4)cn1.
What is the InChIKey of 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
The InChIKey is VPTFWQIOMWQZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O2.C30H26F3N9O.C30H28F3N7O2.C28H23F3N8O.C28H26F3N7O3S.C28H26F3N7OS/c1-39-19-21-18-36-25-5-4-24(20-2-7-27(37-17-20)41-12-14-44-15-13-41)38-28(25)29(21)42(30(39)43)22-3-6-26(23(16-22)31(32,33)34)40-10-8-35-9-11-40;1-39-18-20-17-35-24-6-5-23(19-3-8-26(36-16-19)41-12-2-9-37-41)38-27(24)28(20)42(29(39)43)21-4-7-25(22(15-21)30(31,32)33)40-13-10-34-11-14-40;1-18(41)13-21-4-3-19(15-35-21)24-6-7-25-27(37-24)28-20(16-36-25)17-38(2)29(42)40(28)22-5-8-26(23(14-22)30(31,32)33)39-11-9-34-10-12-39;1-32-24-8-3-17(14-35-24)21-5-6-22-25(36-21)26-18(15-34-22)16-37(2)27(40)39(26)19-4-7-23(20(13-19)28(29,30)31)38-11-9-33-10-12-38;1-36-16-18-15-33-22-6-5-21(17-3-8-24(34-14-17)42(2,40)41)35-25(22)26(18)38(27(36)39)19-4-7-23(20(13-19)28(29,30)31)37-11-9-32-10-12-37;1-36-16-18-15-33-22-6-5-21(17-3-8-24(40-2)34-14-17)35-25(22)26(18)38(27(36)39)19-4-7-23(20(13-19)28(29,30)31)37-11-9-32-10-12-37/h2-7,16-18,35H,8-15,19H2,1H3;2-9,12,15-17,34H,10-11,13-14,18H2,1H3;3-8,14-16,34H,9-13,17H2,1-2H3;3-8,13-15,33H,9-12,16H2,2H3;3-8,13-15,32H,9-12,16H2,1-2H3;3-8,13-15,32H,9-12,16H2,1-2H3.
What are the key properties of 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one?
9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one has a molecular weight of 3473.61 g/mol, XLogP of 29.77, 24 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-isocyano-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfanyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-(6-morpholin-4-yl-3-pyridinyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-9-[6-(2-oxopropyl)-3-pyridinyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(6-pyrazol-1-yl-3-pyridinyl)-4H-pyrimido[5,4-c][1,5]naphthyridin-2-one is sourced from PubChem (CID 161365465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161365465 — identifiers, structure, computed properties (public domain)
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