4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide

C22H25F3N6O4 — CID 55671646

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESCCN(Cc1cccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1)C(=O)C(F)(F)F
InChIInChI=1S/C22H25F3N6O4/c1-4-30(20(34)22(23,24)25)12-14-7-5-8-15(11-14)27-16(32)9-6-10-31-13-26-18-17(31)19(33)29(3)21(35)28(18)2/h5,7-8,11,13H,4,6,9-10,12H2,1-3H3,(H,27,32)
InChIKeyOBDJJTZKOONYCV-UHFFFAOYSA-N
MW494.47 g/mol
LogP1.76
Rot. Bonds8

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (PubChem CID 55671646) has the molecular formula C22H25F3N6O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
PubChem CID55671646
Molecular FormulaC22H25F3N6O4
Molecular Weight494.47 g/mol
Exact Mass494.19
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESCCN(Cc1cccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1)C(=O)C(F)(F)F
InChIInChI=1S/C22H25F3N6O4/c1-4-30(20(34)22(23,24)25)12-14-7-5-8-15(11-14)27-16(32)9-6-10-31-13-26-18-17(31)19(33)29(3)21(35)28(18)2/h5,7-8,11,13H,4,6,9-10,12H2,1-3H3,(H,27,32)
InChIKeyOBDJJTZKOONYCV-UHFFFAOYSA-N
XLogP1.76
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide with MolForge

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(3-fluorophenyl)methoxy]phenyl]butanamide
CID 52702153
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-phenoxybutanamide
CID 55643203
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide
CID 25390507
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
CID 86765042
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide
CID 55342907
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 43072122
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 24590746

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (CID 55671646) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is CCN(Cc1cccc(NC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1)C(=O)C(F)(F)F.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The InChIKey is OBDJJTZKOONYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O4/c1-4-30(20(34)22(23,24)25)12-14-7-5-8-15(11-14)27-16(32)9-6-10-31-13-26-18-17(31)19(33)29(3)21(35)28(18)2/h5,7-8,11,13H,4,6,9-10,12H2,1-3H3,(H,27,32).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide has a molecular weight of 494.47 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is sourced from PubChem (CID 55671646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).