[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C28H24ClN5O2 — CID 75983899

IUPAC[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3c(Cl)ncnc32)C1
InChIInChI=1S/C28H24ClN5O2/c29-25-24-27(31-16-30-25)34(15-17-9-11-33(14-17)28(35)20-5-6-20)26(32-24)19-3-1-18(2-4-19)21-7-8-23-22(13-21)10-12-36-23/h1-4,7-8,10,12-13,16-17,20H,5-6,9,11,14-15H2
InChIKeyRNNDIEDQOZPWCO-UHFFFAOYSA-N
MW497.99 g/mol
LogP5.82
Rot. Bonds5

About [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 75983899) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID75983899
Molecular FormulaC28H24ClN5O2
Molecular Weight497.99 g/mol
Exact Mass497.16
IUPAC Name[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3c(Cl)ncnc32)C1
InChIInChI=1S/C28H24ClN5O2/c29-25-24-27(31-16-30-25)34(15-17-9-11-33(14-17)28(35)20-5-6-20)26(32-24)19-3-1-18(2-4-19)21-7-8-23-22(13-21)10-12-36-23/h1-4,7-8,10,12-13,16-17,20H,5-6,9,11,14-15H2
InChIKeyRNNDIEDQOZPWCO-UHFFFAOYSA-N
XLogP5.82
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183393
[(3S)-3-[[6-chloro-8-[4-(2,4-dichlorophenyl)phenyl]purin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 89183434
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-N-methylbenzimidazole-4-carboxamide
CID 77148301
3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56940910
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376285
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376849
N-[4-(1-benzofuran-5-yl)phenyl]-2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N-methylacetamide
CID 71276775
[(3R)-3-[[2-(4-bromophenyl)-6-chloroimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 123986704
[(3S)-3-[[2-(2-aminoethyl)-4-[4-(1-benzofuran-5-yl)phenyl]-3H-1,2,4-triazol-5-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 149052050

Frequently Asked Questions

What is the IUPAC name of [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 75983899) is [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC(Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3c(Cl)ncnc32)C1.
What is the InChIKey of [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is RNNDIEDQOZPWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2/c29-25-24-27(31-16-30-25)34(15-17-9-11-33(14-17)28(35)20-5-6-20)26(32-24)19-3-1-18(2-4-19)21-7-8-23-22(13-21)10-12-36-23/h1-4,7-8,10,12-13,16-17,20H,5-6,9,11,14-15H2.
What are the key properties of [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 497.99 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 75983899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).