2-[4-[2,4-dioxo-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile

C106H79N25O11S2 — CID 159153834

About 2-[4-[2,4-dioxo-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile

2-[4-[2,4-dioxo-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (PubChem CID 159153834) has the molecular formula C106H79N25O11S2 and a molecular weight of 1943.10 g/mol. Its IUPAC name is 2-[4-[2,4-dioxo-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-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-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
• PubChem CID: 159153834
• Molecular Formula: C106H79N25O11S2
• Molecular Weight: 1943.10 g/mol
• Exact Mass: 1941.58
• IUPAC Name: 2-[4-[2,4-dioxo-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
• SMILES: CC(=O)Cc1ccc(-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(-c5ccc(S(C)(=O)=O)nc5)nc4c32)cc1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1
• InChI: InChI=1S/C28H22N6O3.C26H17N7O2.C26H20N6O4S.C26H20N6O2S/c1-16(35)12-19-7-4-17(13-30-19)22-10-11-23-24(32-22)25-21(14-31-23)26(36)33-27(37)34(25)20-8-5-18(6-9-20)28(2,3)15-29;1-26(2,14-27)16-5-7-17(8-6-16)33-23-18(24(34)32-25(33)35)13-29-20-10-9-19(31-22(20)23)15-4-11-21(28-3)30-12-15;1-26(2,14-27)16-5-7-17(8-6-16)32-23-18(24(33)31-25(32)34)13-28-20-10-9-19(30-22(20)23)15-4-11-21(29-12-15)37(3,35)36;1-26(2,14-27)16-5-7-17(8-6-16)32-23-18(24(33)31-25(32)34)13-28-20-10-9-19(30-22(20)23)15-4-11-21(35-3)29-12-15/h4-11,13-14H,12H2,1-3H3,(H,33,36,37);4-13H,1-2H3,(H,32,34,35);4-13H,1-3H3,(H,31,33,34);4-13H,1-3H3,(H,31,33,34)
• InChIKey: KJQHBXRPAYPSTO-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 524.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.10
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-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-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (CID 159153834) is 2-[4-[2,4-dioxo-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-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-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-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-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is CC(=O)Cc1ccc(-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(-c5ccc(S(C)(=O)=O)nc5)nc4c32)cc1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.[C-]#[N+]c1ccc(-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-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?

The InChIKey is KJQHBXRPAYPSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3.C26H17N7O2.C26H20N6O4S.C26H20N6O2S/c1-16(35)12-19-7-4-17(13-30-19)22-10-11-23-24(32-22)25-21(14-31-23)26(36)33-27(37)34(25)20-8-5-18(6-9-20)28(2,3)15-29;1-26(2,14-27)16-5-7-17(8-6-16)33-23-18(24(34)32-25(33)35)13-29-20-10-9-19(31-22(20)23)15-4-11-21(28-3)30-12-15;1-26(2,14-27)16-5-7-17(8-6-16)32-23-18(24(33)31-25(32)34)13-28-20-10-9-19(30-22(20)23)15-4-11-21(29-12-15)37(3,35)36;1-26(2,14-27)16-5-7-17(8-6-16)32-23-18(24(33)31-25(32)34)13-28-20-10-9-19(30-22(20)23)15-4-11-21(35-3)29-12-15/h4-11,13-14H,12H2,1-3H3,(H,33,36,37);4-13H,1-2H3,(H,32,34,35);4-13H,1-3H3,(H,31,33,34);4-13H,1-3H3,(H,31,33,34).

What are the key properties of 2-[4-[2,4-dioxo-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?

2-[4-[2,4-dioxo-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile has a molecular weight of 1943.10 g/mol, XLogP of 14.75, 16 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,4-dioxo-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-[4-[9-(6-isocyano-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]-2-methylpropanenitrile;2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile;2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 159153834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).