2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide

C25H27F3N5OP — CID 166976342

About 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide

2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 166976342) has the molecular formula C25H27F3N5OP and a molecular weight of 501.49 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
• PubChem CID: 166976342
• Molecular Formula: C25H27F3N5OP
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
• SMILES: NC(=O)Cc1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CCC3)c2P)cc1
• InChI: InChI=1S/C25H27F3N5OP/c26-25(27,28)19-10-8-18(9-11-19)14-33(20-2-1-3-20)24-22(35)23(31-15-32-24)30-13-17-6-4-16(5-7-17)12-21(29)34/h4-11,15,20H,1-3,12-14,35H2,(H2,29,34)(H,30,31,32)
• InChIKey: ATWIHLWZQLYNFR-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The IUPAC name of 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 166976342) is 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The canonical SMILES for 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide is NC(=O)Cc1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CCC3)c2P)cc1.

What is the InChIKey of 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The InChIKey is ATWIHLWZQLYNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N5OP/c26-25(27,28)19-10-8-18(9-11-19)14-33(20-2-1-3-20)24-22(35)23(31-15-32-24)30-13-17-6-4-16(5-7-17)12-21(29)34/h4-11,15,20H,1-3,12-14,35H2,(H2,29,34)(H,30,31,32).

What are the key properties of 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide?

2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 501.49 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 166976342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).