2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile

C26H20N6O4S — CID 90077544

IUPAC2-methyl-2-[4-[9-(6-methylsulfonyl-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(S(C)(=O)=O)nc5)nc4c32)cc1
InChIInChI=1S/C26H20N6O4S/c1-26(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/h4-13H,1-3H3,(H,31,33,34)
InChIKeyUMGVRXLSLFOGBX-UHFFFAOYSA-N
MW512.55 g/mol
LogP2.89
Rot. Bonds4

About 2-methyl-2-[4-[9-(6-methylsulfonyl-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 90077544) has the molecular formula C26H20N6O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is 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 Name2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
PubChem CID90077544
Molecular FormulaC26H20N6O4S
Molecular Weight512.55 g/mol
Exact Mass512.13
IUPAC Name2-methyl-2-[4-[9-(6-methylsulfonyl-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(S(C)(=O)=O)nc5)nc4c32)cc1
InChIInChI=1S/C26H20N6O4S/c1-26(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/h4-13H,1-3H3,(H,31,33,34)
InChIKeyUMGVRXLSLFOGBX-UHFFFAOYSA-N
XLogP2.89
TPSA151.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-methyl-2-[4-[9-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (CID 90077544) is 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-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-methyl-2-[4-[9-(6-methylsulfonyl-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(S(C)(=O)=O)nc5)nc4c32)cc1.
What is the InChIKey of 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 UMGVRXLSLFOGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4S/c1-26(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/h4-13H,1-3H3,(H,31,33,34).
What are the key properties of 2-methyl-2-[4-[9-(6-methylsulfonyl-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 512.55 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 90077544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).