N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C17H17F2N5O3 — CID 25367904

IUPACN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H17F2N5O3/c1-9(10-4-5-11(18)12(19)6-10)21-13(25)7-24-8-20-15-14(24)16(26)23(3)17(27)22(15)2/h4-6,8-9H,7H2,1-3H3,(H,21,25)/t9-/m0/s1
InChIKeyZSRGPYJWXLYRDA-VIFPVBQESA-N
MW377.35 g/mol
LogP0.59
Rot. Bonds4

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 25367904) has the molecular formula C17H17F2N5O3 and a molecular weight of 377.35 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID25367904
Molecular FormulaC17H17F2N5O3
Molecular Weight377.35 g/mol
Exact Mass377.13
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESC[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H17F2N5O3/c1-9(10-4-5-11(18)12(19)6-10)21-13(25)7-24-8-20-15-14(24)16(26)23(3)17(27)22(15)2/h4-6,8-9H,7H2,1-3H3,(H,21,25)/t9-/m0/s1
InChIKeyZSRGPYJWXLYRDA-VIFPVBQESA-N
XLogP0.59
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7856266
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46821406
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26524655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
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-[1-(4-methoxyphenyl)propyl]acetamide
CID 78798523
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 90581872
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-1-(4-fluoro-N-methylanilino)-3-phenylpropan-2-yl]acetamide
CID 162666114

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 25367904) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is C[C@H](NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is ZSRGPYJWXLYRDA-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17F2N5O3/c1-9(10-4-5-11(18)12(19)6-10)21-13(25)7-24-8-20-15-14(24)16(26)23(3)17(27)22(15)2/h4-6,8-9H,7H2,1-3H3,(H,21,25)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 377.35 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 25367904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).