3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione

C21H22FN7O2 — CID 18449485

IUPAC3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ncc(F)cn3)nc2n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C21H22FN7O2/c1-2-8-29-20(30)18-19(27-17(26-18)10-16-24-11-14(22)12-25-16)28(21(29)31)9-7-13-3-5-15(23)6-4-13/h3-6,11-12H,2,7-10,23H2,1H3,(H,26,27)
InChIKeyFMVYSMNGPYUJRN-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.64
Rot. Bonds7

About 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione

3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione (PubChem CID 18449485) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
PubChem CID18449485
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ncc(F)cn3)nc2n(CCc2ccc(N)cc2)c1=O
InChIInChI=1S/C21H22FN7O2/c1-2-8-29-20(30)18-19(27-17(26-18)10-16-24-11-14(22)12-25-16)28(21(29)31)9-7-13-3-5-15(23)6-4-13/h3-6,11-12H,2,7-10,23H2,1H3,(H,26,27)
InChIKeyFMVYSMNGPYUJRN-UHFFFAOYSA-N
XLogP1.64
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoro-1,3-oxazol-2-yl)methyl]-1-propyl-7H-purine-2,6-dione
CID 18449484
8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite
CID 18449474
3-[2-(4-amino-3-chlorophenyl)ethyl]-1-propyl-8-(pyridazin-4-ylmethyl)-7H-purine-2,6-dione
CID 18449465
3-[2-(2-aminophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)-7H-purine-2,6-dione
CID 18449430
8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449552
3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 18449502
8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449559
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115638
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
CID 18449570

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione (CID 18449485) is 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3ncc(F)cn3)nc2n(CCc2ccc(N)cc2)c1=O.
What is the InChIKey of 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is FMVYSMNGPYUJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-2-8-29-20(30)18-19(27-17(26-18)10-16-24-11-14(22)12-25-16)28(21(29)31)9-7-13-3-5-15(23)6-4-13/h3-6,11-12H,2,7-10,23H2,1H3,(H,26,27).
What are the key properties of 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione?
3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 423.45 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethyl]-8-[(5-fluoropyrimidin-2-yl)methyl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 18449485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).