2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one

C26H30FN5O — CID 143804015

IUPAC2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one
SMILESCCC[C@H](CC)CNc1ncc2[nH]c(=O)n(Cc3cccc(-c4cccc(F)c4)c3C)c2n1
InChIInChI=1S/C26H30FN5O/c1-4-8-18(5-2)14-28-25-29-15-23-24(31-25)32(26(33)30-23)16-20-10-7-12-22(17(20)3)19-9-6-11-21(27)13-19/h6-7,9-13,15,18H,4-5,8,14,16H2,1-3H3,(H,30,33)(H,28,29,31)/t18-/m0/s1
InChIKeySOWXYDLJRROHRD-SFHVURJKSA-N
MW447.56 g/mol
LogP5.52
Rot. Bonds9

About 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one

2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one (PubChem CID 143804015) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one
PubChem CID143804015
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one
SMILESCCC[C@H](CC)CNc1ncc2[nH]c(=O)n(Cc3cccc(-c4cccc(F)c4)c3C)c2n1
InChIInChI=1S/C26H30FN5O/c1-4-8-18(5-2)14-28-25-29-15-23-24(31-25)32(26(33)30-23)16-20-10-7-12-22(17(20)3)19-9-6-11-21(27)13-19/h6-7,9-13,15,18H,4-5,8,14,16H2,1-3H3,(H,30,33)(H,28,29,31)/t18-/m0/s1
InChIKeySOWXYDLJRROHRD-SFHVURJKSA-N
XLogP5.52
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 70951964
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one
CID 71011244
2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
CID 70952052
9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 24821843
9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one
CID 59705191
3-[(3-ethoxy-4-methoxyphenyl)methyl]-6-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138737245
9-[(2-chlorophenyl)methyl]-2-[3-(2-methylpiperidin-1-yl)propylamino]-7H-purin-8-one
CID 59705182
2-(3-aminopropylamino)-9-[2-(2-chlorophenyl)ethyl]-7H-purin-8-one
CID 59705246
9-[[4-(ethylamino)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 145315505
2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794160

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one (CID 143804015) is 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one is CCC[C@H](CC)CNc1ncc2[nH]c(=O)n(Cc3cccc(-c4cccc(F)c4)c3C)c2n1.
What is the InChIKey of 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one?
The InChIKey is SOWXYDLJRROHRD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-4-8-18(5-2)14-28-25-29-15-23-24(31-25)32(26(33)30-23)16-20-10-7-12-22(17(20)3)19-9-6-11-21(27)13-19/h6-7,9-13,15,18H,4-5,8,14,16H2,1-3H3,(H,30,33)(H,28,29,31)/t18-/m0/s1.
What are the key properties of 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one?
2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one has a molecular weight of 447.56 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 143804015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).