1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C22H25N7O3S — CID 146610694

IUPAC1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)N=S(N)(=O)c2cc(N(C)C)cnn2)CCC3)ccn1
InChIInChI=1S/C22H25N7O3S/c1-29(2)16-12-20(27-25-13-16)33(23,31)28-22(30)26-21-17-6-4-5-14(17)7-8-18(21)15-9-10-24-19(11-15)32-3/h7-13H,4-6H2,1-3H3,(H3,23,26,28,30,31)
InChIKeyGVOIFVMBFGSXPN-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.03
Rot. Bonds5

About 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 146610694) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID146610694
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)N=S(N)(=O)c2cc(N(C)C)cnn2)CCC3)ccn1
InChIInChI=1S/C22H25N7O3S/c1-29(2)16-12-20(27-25-13-16)33(23,31)28-22(30)26-21-17-6-4-5-14(17)7-8-18(21)15-9-10-24-19(11-15)32-3/h7-13H,4-6H2,1-3H3,(H3,23,26,28,30,31)
InChIKeyGVOIFVMBFGSXPN-UHFFFAOYSA-N
XLogP3.03
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 146610694) is 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is COc1cc(-c2ccc3c(c2NC(=O)N=S(N)(=O)c2cc(N(C)C)cnn2)CCC3)ccn1.
What is the InChIKey of 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is GVOIFVMBFGSXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-29(2)16-12-20(27-25-13-16)33(23,31)28-22(30)26-21-17-6-4-5-14(17)7-8-18(21)15-9-10-24-19(11-15)32-3/h7-13H,4-6H2,1-3H3,(H3,23,26,28,30,31).
What are the key properties of 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 467.56 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[5-(dimethylamino)pyridazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 146610694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).