6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile

C24H27F3N8OS — CID 178052984

About 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile

6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile (PubChem CID 178052984) has the molecular formula C24H27F3N8OS and a molecular weight of 532.60 g/mol. Its IUPAC name is 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile
• PubChem CID: 178052984
• Molecular Formula: C24H27F3N8OS
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile
• SMILES: CC1CN(c2ncnc3c2C(C)(C)CN3c2cc(C#N)c(C(F)(F)F)nn2)CCN1C(=O)C1(C)CCS1
• InChI: InChI=1S/C24H27F3N8OS/c1-14-11-33(6-7-34(14)21(36)23(4)5-8-37-23)19-17-20(30-13-29-19)35(12-22(17,2)3)16-9-15(10-28)18(32-31-16)24(25,26)27/h9,13-14H,5-8,11-12H2,1-4H3
• InChIKey: QNMVZDHLEUCCIB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 102.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile?

The IUPAC name of 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile (CID 178052984) is 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile.

What is the SMILES notation for 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile?

The canonical SMILES for 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile is CC1CN(c2ncnc3c2C(C)(C)CN3c2cc(C#N)c(C(F)(F)F)nn2)CCN1C(=O)C1(C)CCS1.

What is the InChIKey of 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile?

The InChIKey is QNMVZDHLEUCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8OS/c1-14-11-33(6-7-34(14)21(36)23(4)5-8-37-23)19-17-20(30-13-29-19)35(12-22(17,2)3)16-9-15(10-28)18(32-31-16)24(25,26)27/h9,13-14H,5-8,11-12H2,1-4H3.

What are the key properties of 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile?

6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile has a molecular weight of 532.60 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)pyridazine-4-carbonitrile is sourced from PubChem (CID 178052984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).