N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide

C25H24FN5O3 — CID 46784016

IUPACN-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cc2nc3c(=O)n(Cc4ccccc4F)c(=O)[nH]c3n2CC2CC2)cc1
InChIInChI=1S/C25H24FN5O3/c1-15(32)27-19-10-8-16(9-11-19)12-21-28-22-23(30(21)13-17-6-7-17)29-25(34)31(24(22)33)14-18-4-2-3-5-20(18)26/h2-5,8-11,17H,6-7,12-14H2,1H3,(H,27,32)(H,29,34)
InChIKeyYQIWJCZXDIGEHX-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.03
Rot. Bonds7

About N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide

N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide (PubChem CID 46784016) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide
PubChem CID46784016
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC NameN-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Cc2nc3c(=O)n(Cc4ccccc4F)c(=O)[nH]c3n2CC2CC2)cc1
InChIInChI=1S/C25H24FN5O3/c1-15(32)27-19-10-8-16(9-11-19)12-21-28-22-23(30(21)13-17-6-7-17)29-25(34)31(24(22)33)14-18-4-2-3-5-20(18)26/h2-5,8-11,17H,6-7,12-14H2,1H3,(H,27,32)(H,29,34)
InChIKeyYQIWJCZXDIGEHX-UHFFFAOYSA-N
XLogP3.03
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
CID 10074423
methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate
CID 11755954
8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115099
N-(4-acetamidophenyl)-4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4907682
5-chloro-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 10258200
3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
CID 163437744
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 10482774
N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide
CID 10097705
trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
CID 142841378
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 58739261
N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-N-propan-2-yl-2-pyridin-3-ylacetamide
CID 58739254
8-[(3-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione
CID 69115150

Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide (CID 46784016) is N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(Cc2nc3c(=O)n(Cc4ccccc4F)c(=O)[nH]c3n2CC2CC2)cc1.
What is the InChIKey of N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide?
The InChIKey is YQIWJCZXDIGEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-15(32)27-19-10-8-16(9-11-19)12-21-28-22-23(30(21)13-17-6-7-17)29-25(34)31(24(22)33)14-18-4-2-3-5-20(18)26/h2-5,8-11,17H,6-7,12-14H2,1H3,(H,27,32)(H,29,34).
What are the key properties of N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide?
N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide has a molecular weight of 461.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-3H-purin-8-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 46784016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).