2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide

C25H27FN6O3 — CID 162666114

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide
SMILESCN(C[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(F)cc1
InChIInChI=1S/C25H27FN6O3/c1-29(20-11-9-18(26)10-12-20)14-19(13-17-7-5-4-6-8-17)28-21(33)15-32-16-27-23-22(32)24(34)31(3)25(35)30(23)2/h4-12,16,19H,13-15H2,1-3H3,(H,28,33)/t19-/m0/s1
InChIKeyOWLYYTDOXHKLQT-IBGZPJMESA-N
MW478.53 g/mol
LogP1.44
Rot. Bonds8

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide (PubChem CID 162666114) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide
PubChem CID162666114
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide
SMILESCN(C[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(F)cc1
InChIInChI=1S/C25H27FN6O3/c1-29(20-11-9-18(26)10-12-20)14-19(13-17-7-5-4-6-8-17)28-21(33)15-32-16-27-23-22(32)24(34)31(3)25(35)30(23)2/h4-12,16,19H,13-15H2,1-3H3,(H,28,33)/t19-/m0/s1
InChIKeyOWLYYTDOXHKLQT-IBGZPJMESA-N
XLogP1.44
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16535012
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
N-(1-amino-4-methylpentan-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 119587584
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 26893063
7-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 16534956
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide (CID 162666114) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide is CN(C[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide?
The InChIKey is OWLYYTDOXHKLQT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-29(20-11-9-18(26)10-12-20)14-19(13-17-7-5-4-6-8-17)28-21(33)15-32-16-27-23-22(32)24(34)31(3)25(35)30(23)2/h4-12,16,19H,13-15H2,1-3H3,(H,28,33)/t19-/m0/s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide has a molecular weight of 478.53 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 162666114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).