6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile

C23H27FN8O3S — CID 178052976

About 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile

6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile (PubChem CID 178052976) has the molecular formula C23H27FN8O3S and a molecular weight of 514.59 g/mol. Its IUPAC name is 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile
• PubChem CID: 178052976
• Molecular Formula: C23H27FN8O3S
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.19
• IUPAC Name: 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile
• SMILES: COc1cc(N2CC(C)(C)c3c(N4CCN(C(=O)C5(F)CCS5=O)C(C)C4)ncnc32)nnc1C#N
• InChI: InChI=1S/C23H27FN8O3S/c1-14-11-30(6-7-31(14)21(33)23(24)5-8-36(23)34)19-18-20(27-13-26-19)32(12-22(18,2)3)17-9-16(35-4)15(10-25)28-29-17/h9,13-14H,5-8,11-12H2,1-4H3
• InChIKey: XOBQCONQZJARTF-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 128.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile?

The IUPAC name of 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile (CID 178052976) is 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile.

What is the SMILES notation for 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile?

The canonical SMILES for 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile is COc1cc(N2CC(C)(C)c3c(N4CCN(C(=O)C5(F)CCS5=O)C(C)C4)ncnc32)nnc1C#N.

What is the InChIKey of 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile?

The InChIKey is XOBQCONQZJARTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O3S/c1-14-11-30(6-7-31(14)21(33)23(24)5-8-36(23)34)19-18-20(27-13-26-19)32(12-22(18,2)3)17-9-16(35-4)15(10-25)28-29-17/h9,13-14H,5-8,11-12H2,1-4H3.

What are the key properties of 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile?

6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile has a molecular weight of 514.59 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2-fluoro-1-oxothietane-2-carbonyl)-3-methylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methoxypyridazine-3-carbonitrile is sourced from PubChem (CID 178052976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).