6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile

C₂₅H₃₁FN₈O₃S — CID 178052481

About 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile

6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile (PubChem CID 178052481) has the molecular formula C₂₅H₃₁FN₈O₃S and a molecular weight of 542.64 g/mol. Its IUPAC name is 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile
• PubChem CID: 178052481
• Molecular Formula: C₂₅H₃₁FN₈O₃S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.22
• IUPAC Name: 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile
• SMILES: Cc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(CF)CCS3(=O)=O)C[C@@H]2C)nnc1C#N
• InChI: InChI=1S/C25H31FN8O3S/c1-15-8-19(31-30-18(15)9-27)34-13-24(4,5)20-21(28-14-29-22(20)34)32-10-17(3)33(11-16(32)2)23(35)25(12-26)6-7-38(25,36)37/h8,14,16-17H,6-7,10-13H2,1-5H3/t16-,17+,25?/m0/s1
• InChIKey: KNDQZAJUOQMHLI-WAPIFTKLSA-N
• XLogP: 1.83
• TPSA: 136.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile?

The IUPAC name of 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile (CID 178052481) is 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile.

What is the SMILES notation for 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile?

The canonical SMILES for 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile is Cc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(CF)CCS3(=O)=O)C[C@@H]2C)nnc1C#N.

What is the InChIKey of 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile?

The InChIKey is KNDQZAJUOQMHLI-WAPIFTKLSA-N. The full InChI is InChI=1S/C25H31FN8O3S/c1-15-8-19(31-30-18(15)9-27)34-13-24(4,5)20-21(28-14-29-22(20)34)32-10-17(3)33(11-16(32)2)23(35)25(12-26)6-7-38(25,36)37/h8,14,16-17H,6-7,10-13H2,1-5H3/t16-,17+,25?/m0/s1.

What are the key properties of 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile?

6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile has a molecular weight of 542.64 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile is sourced from PubChem (CID 178052481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 178052481 — identifiers, structure, computed properties (public domain)

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