[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C26H22Cl3N5O — CID 89183434

IUPAC[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc(Cl)cc4Cl)cc3)nc3c(Cl)ncnc32)C1
InChIInChI=1S/C26H22Cl3N5O/c27-19-7-8-20(21(28)11-19)16-1-3-17(4-2-16)24-32-22-23(29)30-14-31-25(22)34(24)13-15-9-10-33(12-15)26(35)18-5-6-18/h1-4,7-8,11,14-15,18H,5-6,9-10,12-13H2/t15-/m1/s1
InChIKeyOFEBSSDCTKFDBZ-OAHLLOKOSA-N
MW526.86 g/mol
LogP6.38
Rot. Bonds5

About [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 89183434) has the molecular formula C26H22Cl3N5O and a molecular weight of 526.86 g/mol. Its IUPAC name is [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID89183434
Molecular FormulaC26H22Cl3N5O
Molecular Weight526.86 g/mol
Exact Mass525.09
IUPAC Name[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc(Cl)cc4Cl)cc3)nc3c(Cl)ncnc32)C1
InChIInChI=1S/C26H22Cl3N5O/c27-19-7-8-20(21(28)11-19)16-1-3-17(4-2-16)24-32-22-23(29)30-14-31-25(22)34(24)13-15-9-10-33(12-15)26(35)18-5-6-18/h1-4,7-8,11,14-15,18H,5-6,9-10,12-13H2/t15-/m1/s1
InChIKeyOFEBSSDCTKFDBZ-OAHLLOKOSA-N
XLogP6.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone 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

[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 75983899
[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183393
cyclopropyl-[3-[[2-[4-(2,4-dichlorophenyl)phenyl]-5-methylimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 56943711
cyclopropyl-[(3R)-3-[[2-[4-(2,4-dichlorophenyl)phenyl]imidazo[4,5-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 71007960
[(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 123986704
2-[4-(2-chloro-4-methoxyphenyl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]quinazolin-4-one
CID 57415407
3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 66806768
[(3R)-3-[[2-(4-bromophenyl)-6-methylimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 123440872
cyclopropyl-[(3S)-3-[[4-methyl-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66580226
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
[(3R)-3-[[2-[4-(3-chlorophenyl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579428
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 89183434) is [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc(Cl)cc4Cl)cc3)nc3c(Cl)ncnc32)C1.
What is the InChIKey of [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is OFEBSSDCTKFDBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H22Cl3N5O/c27-19-7-8-20(21(28)11-19)16-1-3-17(4-2-16)24-32-22-23(29)30-14-31-25(22)34(24)13-15-9-10-33(12-15)26(35)18-5-6-18/h1-4,7-8,11,14-15,18H,5-6,9-10,12-13H2/t15-/m1/s1.
What are the key properties of [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 526.86 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 89183434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).