3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one

C27H29N7O4S — CID 172503288

About 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one

3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one (PubChem CID 172503288) has the molecular formula C27H29N7O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one
• PubChem CID: 172503288
• Molecular Formula: C27H29N7O4S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.22
• IUPAC Name: 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one
• SMILES: [2H]C([2H])([2H])CC(=O)c1cnc(Nc2cccn(C)c2=O)cc1Nc1cccc(-c2cnc(N=S(C)(C)=O)cn2)c1OC
• InChI: InChI=1S/C27H29N7O4S/c1-6-23(35)18-14-29-24(32-20-11-8-12-34(2)27(20)36)13-21(18)31-19-10-7-9-17(26(19)38-3)22-15-30-25(16-28-22)33-39(4,5)37/h7-16H,6H2,1-5H3,(H2,29,31,32)/i1D3
• InChIKey: MIPTYQCUAVOHBN-FIBGUPNXSA-N
• XLogP: 4.68
• TPSA: 140.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one?

The IUPAC name of 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one (CID 172503288) is 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one.

What is the SMILES notation for 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one?

The canonical SMILES for 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one is [2H]C([2H])([2H])CC(=O)c1cnc(Nc2cccn(C)c2=O)cc1Nc1cccc(-c2cnc(N=S(C)(C)=O)cn2)c1OC.

What is the InChIKey of 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one?

The InChIKey is MIPTYQCUAVOHBN-FIBGUPNXSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-6-23(35)18-14-29-24(32-20-11-8-12-34(2)27(20)36)13-21(18)31-19-10-7-9-17(26(19)38-3)22-15-30-25(16-28-22)33-39(4,5)37/h7-16H,6H2,1-5H3,(H2,29,31,32)/i1D3.

What are the key properties of 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one?

3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one has a molecular weight of 550.66 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrazin-2-yl]-2-methoxyanilino]-5-(3,3,3-trideuteriopropanoyl)-2-pyridinyl]amino]-1-methylpyridin-2-one is sourced from PubChem (CID 172503288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).