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

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).