2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide

C29H39F4N5O2 — CID 146836203

About 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 146836203) has the molecular formula C29H39F4N5O2 and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide
• PubChem CID: 146836203
• Molecular Formula: C29H39F4N5O2
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.30
• IUPAC Name: 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide
• SMILES: CN(C)CCCNC(=O)CC1(CCc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1
• InChI: InChI=1S/C29H39F4N5O2/c1-37(2)15-3-14-34-25(39)18-28(12-16-40-17-13-28)11-10-24-26(30)27(36-20-35-24)38(23-8-9-23)19-21-4-6-22(7-5-21)29(31,32)33/h4-7,20,23H,3,8-19H2,1-2H3,(H,34,39)
• InChIKey: SFDYCHGOSCYAQU-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide?

The IUPAC name of 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 146836203) is 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide.

What is the SMILES notation for 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide?

The canonical SMILES for 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide is CN(C)CCCNC(=O)CC1(CCc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)CCOCC1.

What is the InChIKey of 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide?

The InChIKey is SFDYCHGOSCYAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F4N5O2/c1-37(2)15-3-14-34-25(39)18-28(12-16-40-17-13-28)11-10-24-26(30)27(36-20-35-24)38(23-8-9-23)19-21-4-6-22(7-5-21)29(31,32)33/h4-7,20,23H,3,8-19H2,1-2H3,(H,34,39).

What are the key properties of 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide?

2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 565.66 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]oxan-4-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 146836203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).