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

C26H20N6O2S — CID 90077552

IUPAC2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
SMILESCSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1
InChIInChI=1S/C26H20N6O2S/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(35-3)29-12-15/h4-13H,1-3H3,(H,31,33,34)
InChIKeyJBMPFELRDRPDPM-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.21
Rot. Bonds4

About 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-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (PubChem CID 90077552) has the molecular formula C26H20N6O2S and a molecular weight of 480.55 g/mol. Its IUPAC name is 2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
PubChem CID90077552
Molecular FormulaC26H20N6O2S
Molecular Weight480.55 g/mol
Exact Mass480.14
IUPAC Name2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile
SMILESCSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1
InChIInChI=1S/C26H20N6O2S/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(35-3)29-12-15/h4-13H,1-3H3,(H,31,33,34)
InChIKeyJBMPFELRDRPDPM-UHFFFAOYSA-N
XLogP4.21
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[9-(6-methylsulfanyl-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-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile (CID 90077552) is 2-methyl-2-[4-[9-(6-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1.
What is the InChIKey of 2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile?
The InChIKey is JBMPFELRDRPDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2S/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(35-3)29-12-15/h4-13H,1-3H3,(H,31,33,34).
What are the key properties of 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-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile has a molecular weight of 480.55 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[9-(6-methylsulfanyl-3-pyridinyl)-2,4-dioxopyrimido[5,4-c][1,5]naphthyridin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 90077552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).