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

C28H24ClN5O2 — CID 89183393

IUPAC[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@H](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/t17-/m0/s1
InChIKeyRNNDIEDQOZPWCO-KRWDZBQOSA-N
MW497.99 g/mol
LogP5.82
Rot. Bonds5

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

[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 89183393) has the molecular formula C28H24ClN5O2 and a molecular weight of 497.99 g/mol. Its IUPAC name is [(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID89183393
Molecular FormulaC28H24ClN5O2
Molecular Weight497.99 g/mol
Exact Mass497.16
IUPAC Name[(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC[C@H](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/t17-/m0/s1
InChIKeyRNNDIEDQOZPWCO-KRWDZBQOSA-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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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 89183393) is [(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC[C@H](Cn2c(-c3ccc(-c4ccc5occc5c4)cc3)nc3c(Cl)ncnc32)C1.
What is the InChIKey of [(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is RNNDIEDQOZPWCO-KRWDZBQOSA-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/t17-/m0/s1.
What are the key properties of [(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3R)-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 [(3R)-3-[[8-[4-(1-benzofuran-5-yl)phenyl]-6-chloropurin-9-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 89183393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).