2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide

C17H21F5N6O — CID 166913315

About 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide

2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide (PubChem CID 166913315) has the molecular formula C17H21F5N6O and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide
• PubChem CID: 166913315
• Molecular Formula: C17H21F5N6O
• Molecular Weight: 420.39 g/mol
• Exact Mass: 420.17
• IUPAC Name: 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide
• SMILES: CC(=N\CC(C)(C(N)=O)C(F)F)/C(=C\N)Nc1ncc(C(F)(F)F)c(C2CC2)n1
• InChI: InChI=1S/C17H21F5N6O/c1-8(26-7-16(2,13(18)19)14(24)29)11(5-23)27-15-25-6-10(17(20,21)22)12(28-15)9-3-4-9/h5-6,9,13H,3-4,7,23H2,1-2H3,(H2,24,29)(H,25,27,28)/b11-5+,26-8+
• InChIKey: IMMYTUSKYUZPRI-HWGDZZHOSA-N
• XLogP: 2.80
• TPSA: 119.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.39
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
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 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide?

The IUPAC name of 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide (CID 166913315) is 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide.

What is the SMILES notation for 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide?

The canonical SMILES for 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide is CC(=N\CC(C)(C(N)=O)C(F)F)/C(=C\N)Nc1ncc(C(F)(F)F)c(C2CC2)n1.

What is the InChIKey of 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide?

The InChIKey is IMMYTUSKYUZPRI-HWGDZZHOSA-N. The full InChI is InChI=1S/C17H21F5N6O/c1-8(26-7-16(2,13(18)19)14(24)29)11(5-23)27-15-25-6-10(17(20,21)22)12(28-15)9-3-4-9/h5-6,9,13H,3-4,7,23H2,1-2H3,(H2,24,29)(H,25,27,28)/b11-5+,26-8+.

What are the key properties of 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide?

2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide has a molecular weight of 420.39 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide is sourced from PubChem (CID 166913315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).