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

C40H43N5O4 — CID 54507139

IUPAC7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(CCn1cnc2c1c(=O)n(C)c(=O)n2C)N(CCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)Cc1ccccc1
InChIInChI=1S/C40H43N5O4/c1-30(21-23-45-29-41-38-37(45)39(46)43(3)40(47)42(38)2)44(26-32-13-7-4-8-14-32)24-22-31-19-20-35(48-27-33-15-9-5-10-16-33)36(25-31)49-28-34-17-11-6-12-18-34/h4-20,25,29-30H,21-24,26-28H2,1-3H3
InChIKeyYGNACPFFJSPMQP-UHFFFAOYSA-N
MW657.82 g/mol
LogP6.12
Rot. Bonds15

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

7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 54507139) has the molecular formula C40H43N5O4 and a molecular weight of 657.82 g/mol. Its IUPAC name is 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
PubChem CID54507139
Molecular FormulaC40H43N5O4
Molecular Weight657.82 g/mol
Exact Mass657.33
IUPAC Name7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
SMILESCC(CCn1cnc2c1c(=O)n(C)c(=O)n2C)N(CCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)Cc1ccccc1
InChIInChI=1S/C40H43N5O4/c1-30(21-23-45-29-41-38-37(45)39(46)43(3)40(47)42(38)2)44(26-32-13-7-4-8-14-32)24-22-31-19-20-35(48-27-33-15-9-5-10-16-33)36(25-31)49-28-34-17-11-6-12-18-34/h4-20,25,29-30H,21-24,26-28H2,1-3H3
InChIKeyYGNACPFFJSPMQP-UHFFFAOYSA-N
XLogP6.12
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.82
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-(111C)methyl-1,3-dipropylpurine-2,6-dione
CID 5462119
9-(6-Phenyl-2-oxohex-3-yl)-2-(3,4-dimethoxybenzyl)-purin-6one
CID 135457900
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
KF 17837
CID 123739
8-(3,4-Dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione
CID 666224
1,3-Dimethyl-7-[2-(4-methylphenoxy)ethyl]purine-2,6-dione
CID 4808153
8-[(1,3-benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 657477
Istradefylline Impurity 2
CID 198792

Frequently Asked Questions

What is the IUPAC name of 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione (CID 54507139) is 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione is CC(CCn1cnc2c1c(=O)n(C)c(=O)n2C)N(CCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)Cc1ccccc1.
What is the InChIKey of 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YGNACPFFJSPMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O4/c1-30(21-23-45-29-41-38-37(45)39(46)43(3)40(47)42(38)2)44(26-32-13-7-4-8-14-32)24-22-31-19-20-35(48-27-33-15-9-5-10-16-33)36(25-31)49-28-34-17-11-6-12-18-34/h4-20,25,29-30H,21-24,26-28H2,1-3H3.
What are the key properties of 7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 657.82 g/mol, XLogP of 6.12, 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]butyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 54507139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).