N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

C20H18F3N7O2 — CID 162363740

IUPACN-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncc3c(ncn3C)n2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H18F3N7O2/c1-10(2)16-13-6-11(20(21,22)23)4-5-12(13)18(32)30(28-16)8-15(31)26-19-24-7-14-17(27-19)25-9-29(14)3/h4-7,9-10H,8H2,1-3H3,(H,24,26,27,31)
InChIKeyPEXLLIDMIXZCBS-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.85
Rot. Bonds4

About N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (PubChem CID 162363740) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
PubChem CID162363740
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC NameN-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)Nc2ncc3c(ncn3C)n2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H18F3N7O2/c1-10(2)16-13-6-11(20(21,22)23)4-5-12(13)18(32)30(28-16)8-15(31)26-19-24-7-14-17(27-19)25-9-29(14)3/h4-7,9-10H,8H2,1-3H3,(H,24,26,27,31)
InChIKeyPEXLLIDMIXZCBS-UHFFFAOYSA-N
XLogP2.85
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-methylbenzimidazol-5-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364067
2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]-N-[6-(trifluoromethyl)pyridazin-3-yl]acetamide
CID 162364299
N-[6-(difluoromethyl)pyridazin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364192
N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364314
N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162364313
2-[5-oxo-8-propan-2-yl-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-6-yl]-N-pyrimidin-2-ylacetamide
CID 176648399
N-(4-hydroxycyclohexyl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363900
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 162731803
2-[6-(2-hydroxypropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 162364047
N-[3-(2-hydroxypropan-2-yl)cyclobutyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363709
2-[6-(2-fluoropropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]acetic acid
CID 162364096
N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363968

Frequently Asked Questions

What is the IUPAC name of N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The IUPAC name of N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (CID 162363740) is N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.
What is the SMILES notation for N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The canonical SMILES for N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is CC(C)c1nn(CC(=O)Nc2ncc3c(ncn3C)n2)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The InChIKey is PEXLLIDMIXZCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-10(2)16-13-6-11(20(21,22)23)4-5-12(13)18(32)30(28-16)8-15(31)26-19-24-7-14-17(27-19)25-9-29(14)3/h4-7,9-10H,8H2,1-3H3,(H,24,26,27,31).
What are the key properties of N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide has a molecular weight of 445.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methylpurin-2-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 162363740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).