N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide

C22H27F3N6O — CID 134417045

About N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide

N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 134417045) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 134417045
• Molecular Formula: C22H27F3N6O
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.22
• IUPAC Name: N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide
• SMILES: C=CN(CC1CCC(n2ccc3c(NC(=O)C(F)(F)F)ncnc32)C1)C(/C=N/C)=C(C)C
• InChI: InChI=1S/C22H27F3N6O/c1-5-30(18(11-26-4)14(2)3)12-15-6-7-16(10-15)31-9-8-17-19(27-13-28-20(17)31)29-21(32)22(23,24)25/h5,8-9,11,13,15-16H,1,6-7,10,12H2,2-4H3,(H,27,28,29,32)/b26-11+
• InChIKey: JDBJSXRFXDEQCT-KBKYJPHKSA-N
• XLogP: 4.71
• TPSA: 75.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide (CID 134417045) is N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide is C=CN(CC1CCC(n2ccc3c(NC(=O)C(F)(F)F)ncnc32)C1)C(/C=N/C)=C(C)C.

What is the InChIKey of N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide?

The InChIKey is JDBJSXRFXDEQCT-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-5-30(18(11-26-4)14(2)3)12-15-6-7-16(10-15)31-9-8-17-19(27-13-28-20(17)31)29-21(32)22(23,24)25/h5,8-9,11,13,15-16H,1,6-7,10,12H2,2-4H3,(H,27,28,29,32)/b26-11+.

What are the key properties of N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide?

N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 448.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[3-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134417045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).