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

C25H27F3N5OP — CID 166976342

IUPAC2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CCC3)c2P)cc1
InChIInChI=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)
InChIKeyATWIHLWZQLYNFR-UHFFFAOYSA-N
MW501.49 g/mol
LogP4.19
Rot. Bonds9

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 Name2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
PubChem CID166976342
Molecular FormulaC25H27F3N5OP
Molecular Weight501.49 g/mol
Exact Mass501.19
IUPAC Name2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CCC3)c2P)cc1
InChIInChI=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)
InChIKeyATWIHLWZQLYNFR-UHFFFAOYSA-N
XLogP4.19
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).