(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C31H35N5O5S — CID 155513975

IUPAC(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C31H35N5O5S/c1-5-17-42-31-33-29(35-13-15-41-16-14-35)27-30(34-31)36(20-21-9-7-6-8-10-21)26(32-27)12-11-23(37)22-18-24(38-2)28(40-4)25(19-22)39-3/h6-12,18-19H,5,13-17,20H2,1-4H3/b12-11+
InChIKeyZRLHBKLBNJHKBZ-VAWYXSNFSA-N
MW589.72 g/mol
LogP5.14
Rot. Bonds12

About (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 155513975) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID155513975
Molecular FormulaC31H35N5O5S
Molecular Weight589.72 g/mol
Exact Mass589.24
IUPAC Name(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)n(Cc3ccccc3)c2n1
InChIInChI=1S/C31H35N5O5S/c1-5-17-42-31-33-29(35-13-15-41-16-14-35)27-30(34-31)36(20-21-9-7-6-8-10-21)26(32-27)12-11-23(37)22-18-24(38-2)28(40-4)25(19-22)39-3/h6-12,18-19H,5,13-17,20H2,1-4H3/b12-11+
InChIKeyZRLHBKLBNJHKBZ-VAWYXSNFSA-N
XLogP5.14
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 155513975) is (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is CCCSc1nc(N2CCOCC2)c2nc(/C=C/C(=O)c3cc(OC)c(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-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is ZRLHBKLBNJHKBZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H35N5O5S/c1-5-17-42-31-33-29(35-13-15-41-16-14-35)27-30(34-31)36(20-21-9-7-6-8-10-21)26(32-27)12-11-23(37)22-18-24(38-2)28(40-4)25(19-22)39-3/h6-12,18-19H,5,13-17,20H2,1-4H3/b12-11+.
What are the key properties of (E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(9-benzyl-6-morpholin-4-yl-2-propylsulfanylpurin-8-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 589.72 g/mol, XLogP of 5.14, 12 rotatable bonds, 0 hydrogen bond donors, and 11 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-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155513975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).