2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
C107H83N31O10S — CID 159642076
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
SMILESCC(=O)Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(-n6cccn6)nc5)nc4c32)cc1.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCOCC6)nc5)nc4c32)cc1.CSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1
InChIInChI=1S/C28H24N8O3.C27H19N9O2.C27H21N7O3.C25H19N7O2S/c1-28(2,16-29)18-3-5-19(6-4-18)36-24-20(25(37)34-27(36)38)15-30-22-8-7-21(33-23(22)24)17-13-31-26(32-14-17)35-9-11-39-12-10-35;1-27(2,15-28)17-4-6-18(7-5-17)36-23-19(24(37)34-26(36)38)14-29-21-9-8-20(33-22(21)23)16-12-30-25(31-13-16)35-11-3-10-32-35;1-15(35)10-22-30-11-16(12-31-22)20-8-9-21-23(32-20)24-19(13-29-21)25(36)33-26(37)34(24)18-6-4-17(5-7-18)27(2,3)14-28;1-25(2,13-26)15-4-6-16(7-5-15)32-21-17(22(33)31-24(32)34)12-27-19-9-8-18(30-20(19)21)14-10-28-23(35-3)29-11-14/h3-8,13-15H,9-12H2,1-2H3,(H,34,37,38);3-14H,1-2H3,(H,34,37,38);4-9,11-13H,10H2,1-3H3,(H,33,36,37);4-12H,1-3H3,(H,31,33,34)
InChIKeyMQMGUQSZMKTICH-UHFFFAOYSA-N
MW1995.11 g/mol
LogP12.40
Rot. Bonds17
About 2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (PubChem CID 159642076) has the molecular formula C107H83N31O10S and a molecular weight of 1995.11 g/mol. Its IUPAC name is 2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile.
Molecular Properties
| Compound Name | 2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile |
|---|---|
| PubChem CID | 159642076 |
| Molecular Formula | C107H83N31O10S |
| Molecular Weight | 1995.11 g/mol |
| Exact Mass | 1993.67 |
| IUPAC Name | 2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile |
| SMILES | CC(=O)Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(-n6cccn6)nc5)nc4c32)cc1.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCOCC6)nc5)nc4c32)cc1.CSc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1 |
| InChI | InChI=1S/C28H24N8O3.C27H19N9O2.C27H21N7O3.C25H19N7O2S/c1-28(2,16-29)18-3-5-19(6-4-18)36-24-20(25(37)34-27(36)38)15-30-22-8-7-21(33-23(22)24)17-13-31-26(32-14-17)35-9-11-39-12-10-35;1-27(2,15-28)17-4-6-18(7-5-17)36-23-19(24(37)34-26(36)38)14-29-21-9-8-20(33-22(21)23)16-12-30-25(31-13-16)35-11-3-10-32-35;1-15(35)10-22-30-11-16(12-31-22)20-8-9-21-23(32-20)24-19(13-29-21)25(36)33-26(37)34(24)18-6-4-17(5-7-18)27(2,3)14-28;1-25(2,13-26)15-4-6-16(7-5-15)32-21-17(22(33)31-24(32)34)12-27-19-9-8-18(30-20(19)21)14-10-28-23(35-3)29-11-14/h3-8,13-15H,9-12H2,1-2H3,(H,34,37,38);3-14H,1-2H3,(H,34,37,38);4-9,11-13H,10H2,1-3H3,(H,33,36,37);4-12H,1-3H3,(H,31,33,34) |
| InChIKey | MQMGUQSZMKTICH-UHFFFAOYSA-N |
| XLogP | 12.40 |
| TPSA | 568.20 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 149 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1995.11 |
| LogP ≤ 5 | 12.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 38 |
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-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (CID 159642076) is 2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-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-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is CC(=O)Cc1ncc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(-n6cccn6)nc5)nc4c32)cc1.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c(=O)c3cnc4ccc(-c5cnc(N6CCOCC6)nc5)nc4c32)cc1.CSc1ncc(-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-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?
The InChIKey is MQMGUQSZMKTICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O3.C27H19N9O2.C27H21N7O3.C25H19N7O2S/c1-28(2,16-29)18-3-5-19(6-4-18)36-24-20(25(37)34-27(36)38)15-30-22-8-7-21(33-23(22)24)17-13-31-26(32-14-17)35-9-11-39-12-10-35;1-27(2,15-28)17-4-6-18(7-5-17)36-23-19(24(37)34-26(36)38)14-29-21-9-8-20(33-22(21)23)16-12-30-25(31-13-16)35-11-3-10-32-35;1-15(35)10-22-30-11-16(12-31-22)20-8-9-21-23(32-20)24-19(13-29-21)25(36)33-26(37)34(24)18-6-4-17(5-7-18)27(2,3)14-28;1-25(2,13-26)15-4-6-16(7-5-15)32-21-17(22(33)31-24(32)34)12-27-19-9-8-18(30-20(19)21)14-10-28-23(35-3)29-11-14/h3-8,13-15H,9-12H2,1-2H3,(H,34,37,38);3-14H,1-2H3,(H,34,37,38);4-9,11-13H,10H2,1-3H3,(H,33,36,37);4-12H,1-3H3,(H,31,33,34).
What are the key properties of 2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?
2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile has a molecular weight of 1995.11 g/mol, XLogP of 12.40, 17 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-dioxo-9-[2-(2-oxopropyl)pyrimidin-5-yl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[2,4-dioxo-9-(2-pyrazol-1-ylpyrimidin-5-yl)pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(2-methylsulfanylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(2-morpholin-4-ylpyrimidin-5-yl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 159642076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159642076 — identifiers, structure, computed properties (public domain)
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