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

C30H33N5O4S — CID 155564301

IUPAC(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3ccc(OC)c(OC)c3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C30H33N5O4S/c1-4-18-40-30-32-28(34-14-16-39-17-15-34)27-29(33-30)35(20-21-8-6-5-7-9-21)26(31-27)13-11-23(36)22-10-12-24(37-2)25(19-22)38-3/h5-13,19H,4,14-18,20H2,1-3H3/b13-11+
InChIKeyQOHCBODQRMLCFK-ACCUITESSA-N
MW559.69 g/mol
LogP5.13
Rot. Bonds11

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

(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 155564301) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID155564301
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3ccc(OC)c(OC)c3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C30H33N5O4S/c1-4-18-40-30-32-28(34-14-16-39-17-15-34)27-29(33-30)35(20-21-8-6-5-7-9-21)26(31-27)13-11-23(36)22-10-12-24(37-2)25(19-22)38-3/h5-13,19H,4,14-18,20H2,1-3H3/b13-11+
InChIKeyQOHCBODQRMLCFK-ACCUITESSA-N
XLogP5.13
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 155564301) is (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is CCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3ccc(OC)c(OC)c3)n(Cc3ccccc3)c2n1.
What is the InChIKey of (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QOHCBODQRMLCFK-ACCUITESSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-4-18-40-30-32-28(34-14-16-39-17-15-34)27-29(33-30)35(20-21-8-6-5-7-9-21)26(31-27)13-11-23(36)22-10-12-24(37-2)25(19-22)38-3/h5-13,19H,4,14-18,20H2,1-3H3/b13-11+.
What are the key properties of (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 559.69 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 10 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-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155564301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).