2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
C112H92N30O9 — CID 159264534
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(-n6cccn6)nc5)nc4c32)cc1.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(N6CCOCC6)nc5)nc4c32)cc1.CN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(C(C)(C)C#N)cc6)c5c4n3)cn2)CC1.Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1
InChIInChI=1S/C30H28N8O2.C29H25N7O3.C28H20N8O2.C25H19N7O2/c1-30(2,18-31)20-5-7-21(8-6-20)38-27-22(28(39)35-29(38)40)17-32-24-10-9-23(34-26(24)27)19-4-11-25(33-16-19)37-14-12-36(3)13-15-37;1-29(2,17-30)19-4-6-20(7-5-19)36-26-21(27(37)34-28(36)38)16-31-23-9-8-22(33-25(23)26)18-3-10-24(32-15-18)35-11-13-39-14-12-35;1-28(2,16-29)18-5-7-19(8-6-18)36-25-20(26(37)34-27(36)38)15-30-22-10-9-21(33-24(22)25)17-4-11-23(31-14-17)35-13-3-12-32-35;1-14-27-10-15(11-28-14)19-8-9-20-21(30-19)22-18(12-29-20)23(33)31-24(34)32(22)17-6-4-16(5-7-17)25(2,3)13-26/h4-11,16-17H,12-15H2,1-3H3,(H,35,39,40);3-10,15-16H,11-14H2,1-2H3,(H,34,37,38);3-15H,1-2H3,(H,34,37,38);4-12H,1-3H3,(H,31,33,34)
InChIKeyKWXWDJUZGMIJCE-UHFFFAOYSA-N
MW2002.17 g/mol
LogP13.42
Rot. Bonds15
About 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (PubChem CID 159264534) has the molecular formula C112H92N30O9 and a molecular weight of 2002.17 g/mol. Its IUPAC name is 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile.
Molecular Properties
| Compound Name | 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile |
|---|---|
| PubChem CID | 159264534 |
| Molecular Formula | C112H92N30O9 |
| Molecular Weight | 2002.17 g/mol |
| Exact Mass | 2000.77 |
| IUPAC Name | 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile |
| SMILES | CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(-n6cccn6)nc5)nc4c32)cc1.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(N6CCOCC6)nc5)nc4c32)cc1.CN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(C(C)(C)C#N)cc6)c5c4n3)cn2)CC1.Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1 |
| InChI | InChI=1S/C30H28N8O2.C29H25N7O3.C28H20N8O2.C25H19N7O2/c1-30(2,18-31)20-5-7-21(8-6-20)38-27-22(28(39)35-29(38)40)17-32-24-10-9-23(34-26(24)27)19-4-11-25(33-16-19)37-14-12-36(3)13-15-37;1-29(2,17-30)19-4-6-20(7-5-19)36-26-21(27(37)34-28(36)38)16-31-23-9-8-22(33-25(23)26)18-3-10-24(32-15-18)35-11-13-39-14-12-35;1-28(2,16-29)18-5-7-19(8-6-18)36-25-20(26(37)34-27(36)38)15-30-22-10-9-21(33-24(22)25)17-4-11-23(31-14-17)35-13-3-12-32-35;1-14-27-10-15(11-28-14)19-8-9-20-21(30-19)22-18(12-29-20)23(33)31-24(34)32(22)17-6-4-16(5-7-17)25(2,3)13-26/h4-11,16-17H,12-15H2,1-3H3,(H,35,39,40);3-10,15-16H,11-14H2,1-2H3,(H,34,37,38);3-15H,1-2H3,(H,34,37,38);4-12H,1-3H3,(H,31,33,34) |
| InChIKey | KWXWDJUZGMIJCE-UHFFFAOYSA-N |
| XLogP | 13.42 |
| TPSA | 518.94 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2002.17 |
| LogP ≤ 5 | 13.42 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (CID 159264534) is 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(-n6cccn6)nc5)nc4c32)cc1.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(N6CCOCC6)nc5)nc4c32)cc1.CN1CCN(c2ccc(-c3ccc4ncc5c(=O)[nH]c(=O)n(-c6ccc(C(C)(C)C#N)cc6)c5c4n3)cn2)CC1.Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.
What is the InChIKey of 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?
The InChIKey is KWXWDJUZGMIJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2.C29H25N7O3.C28H20N8O2.C25H19N7O2/c1-30(2,18-31)20-5-7-21(8-6-20)38-27-22(28(39)35-29(38)40)17-32-24-10-9-23(34-26(24)27)19-4-11-25(33-16-19)37-14-12-36(3)13-15-37;1-29(2,17-30)19-4-6-20(7-5-19)36-26-21(27(37)34-28(36)38)16-31-23-9-8-22(33-25(23)26)18-3-10-24(32-15-18)35-11-13-39-14-12-35;1-28(2,16-29)18-5-7-19(8-6-18)36-25-20(26(37)34-27(36)38)15-30-22-10-9-21(33-24(22)25)17-4-11-23(31-14-17)35-13-3-12-32-35;1-14-27-10-15(11-28-14)19-8-9-20-21(30-19)22-18(12-29-20)23(33)31-24(34)32(22)17-6-4-16(5-7-17)25(2,3)13-26/h4-11,16-17H,12-15H2,1-3H3,(H,35,39,40);3-10,15-16H,11-14H2,1-2H3,(H,34,37,38);3-15H,1-2H3,(H,34,37,38);4-12H,1-3H3,(H,31,33,34).
What are the key properties of 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?
2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile has a molecular weight of 2002.17 g/mol, XLogP of 13.42, 15 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-dioxo-9-(6-pyrazol-1-yl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-methylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-morpholin-4-yl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 159264534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159264534 — identifiers, structure, computed properties (public domain)
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