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

C25H28F3N7OS — CID 178052709

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

5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 178052709) has the molecular formula C25H28F3N7OS and a molecular weight of 531.61 g/mol. Its IUPAC name is 5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 178052709
• Molecular Formula: C25H28F3N7OS
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.20
• IUPAC Name: 5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CC1CN(c2ncnc3c2C(C)(C)CN3c2cnc(C(F)(F)F)c(C#N)c2)CCN1C(=O)C1(C)CCS1
• InChI: InChI=1S/C25H28F3N7OS/c1-15-12-33(6-7-34(15)22(36)24(4)5-8-37-24)20-18-21(32-14-31-20)35(13-23(18,2)3)17-9-16(10-29)19(30-11-17)25(26,27)28/h9,11,14-15H,5-8,12-13H2,1-4H3
• InChIKey: KBMPXOZYFKIDEK-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 89.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile (CID 178052709) is 5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile is CC1CN(c2ncnc3c2C(C)(C)CN3c2cnc(C(F)(F)F)c(C#N)c2)CCN1C(=O)C1(C)CCS1.

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

The InChIKey is KBMPXOZYFKIDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7OS/c1-15-12-33(6-7-34(15)22(36)24(4)5-8-37-24)20-18-21(32-14-31-20)35(13-23(18,2)3)17-9-16(10-29)19(30-11-17)25(26,27)28/h9,11,14-15H,5-8,12-13H2,1-4H3.

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

5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 531.61 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5,5-dimethyl-4-[3-methyl-4-(2-methylthietane-2-carbonyl)piperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 178052709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).