(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one

C28H28ClN5O2S — CID 155516625

IUPAC(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3ccc(Cl)cc3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C28H28ClN5O2S/c1-2-18-37-28-31-26(33-14-16-36-17-15-33)25-27(32-28)34(19-20-6-4-3-5-7-20)24(30-25)13-12-23(35)21-8-10-22(29)11-9-21/h3-13H,2,14-19H2,1H3/b13-12+
InChIKeyLKUMCQSKQPTSQC-OUKQBFOZSA-N
MW534.09 g/mol
LogP5.76
Rot. Bonds9

About (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one

(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 155516625) has the molecular formula C28H28ClN5O2S and a molecular weight of 534.09 g/mol. Its IUPAC name is (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one
PubChem CID155516625
Molecular FormulaC28H28ClN5O2S
Molecular Weight534.09 g/mol
Exact Mass533.17
IUPAC Name(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3ccc(Cl)cc3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C28H28ClN5O2S/c1-2-18-37-28-31-26(33-14-16-36-17-15-33)25-27(32-28)34(19-20-6-4-3-5-7-20)24(30-25)13-12-23(35)21-8-10-22(29)11-9-21/h3-13H,2,14-19H2,1H3/b13-12+
InChIKeyLKUMCQSKQPTSQC-OUKQBFOZSA-N
XLogP5.76
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.09
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one (CID 155516625) is (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one is CCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3ccc(Cl)cc3)n(Cc3ccccc3)c2n1.
What is the InChIKey of (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is LKUMCQSKQPTSQC-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H28ClN5O2S/c1-2-18-37-28-31-26(33-14-16-36-17-15-33)25-27(32-28)34(19-20-6-4-3-5-7-20)24(30-25)13-12-23(35)21-8-10-22(29)11-9-21/h3-13H,2,14-19H2,1H3/b13-12+.
What are the key properties of (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one?
(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 534.09 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 155516625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).