7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

C39H41N5O4 — CID 54096092

IUPAC7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCN(CCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C39H41N5O4/c1-41-37-36(38(45)42(2)39(41)46)44(29-40-37)23-12-22-43(26-31-13-6-3-7-14-31)24-21-30-19-20-34(47-27-32-15-8-4-9-16-32)35(25-30)48-28-33-17-10-5-11-18-33/h3-11,13-20,25,29H,12,21-24,26-28H2,1-2H3
InChIKeyMXEZKHHCAPYEPG-UHFFFAOYSA-N
MW643.79 g/mol
LogP5.73
Rot. Bonds15

About 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 54096092) has the molecular formula C39H41N5O4 and a molecular weight of 643.79 g/mol. Its IUPAC name is 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID54096092
Molecular FormulaC39H41N5O4
Molecular Weight643.79 g/mol
Exact Mass643.32
IUPAC Name7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCN(CCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C39H41N5O4/c1-41-37-36(38(45)42(2)39(41)46)44(29-40-37)23-12-22-43(26-31-13-6-3-7-14-31)24-21-30-19-20-34(47-27-32-15-8-4-9-16-32)35(25-30)48-28-33-17-10-5-11-18-33/h3-11,13-20,25,29H,12,21-24,26-28H2,1-2H3
InChIKeyMXEZKHHCAPYEPG-UHFFFAOYSA-N
XLogP5.73
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 54096092) is 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCCN(CCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MXEZKHHCAPYEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N5O4/c1-41-37-36(38(45)42(2)39(41)46)44(29-40-37)23-12-22-43(26-31-13-6-3-7-14-31)24-21-30-19-20-34(47-27-32-15-8-4-9-16-32)35(25-30)48-28-33-17-10-5-11-18-33/h3-11,13-20,25,29H,12,21-24,26-28H2,1-2H3.
What are the key properties of 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 643.79 g/mol, XLogP of 5.73, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 54096092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).