7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one

C29H27N5O2 — CID 18753728

IUPAC7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIInChI=1S/C29H27N5O2/c1-36-25-14-12-23(13-15-25)33-19-30-28-27(33)29(35)34(20-31-28)24-10-8-21(9-11-24)26-7-3-2-6-22(26)18-32-16-4-5-17-32/h2-3,6-15,19-20H,4-5,16-18H2,1H3
InChIKeySVLFIGWOCQYOJS-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.84
Rot. Bonds6

About 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one

7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one (PubChem CID 18753728) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one
PubChem CID18753728
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1
InChIInChI=1S/C29H27N5O2/c1-36-25-14-12-23(13-15-25)33-19-30-28-27(33)29(35)34(20-31-28)24-10-8-21(9-11-24)26-7-3-2-6-22(26)18-32-16-4-5-17-32/h2-3,6-15,19-20H,4-5,16-18H2,1H3
InChIKeySVLFIGWOCQYOJS-UHFFFAOYSA-N
XLogP4.84
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one?
The IUPAC name of 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one (CID 18753728) is 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one?
The canonical SMILES for 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one is COc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4)c(=O)c32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one?
The InChIKey is SVLFIGWOCQYOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-36-25-14-12-23(13-15-25)33-19-30-28-27(33)29(35)34(20-31-28)24-10-8-21(9-11-24)26-7-3-2-6-22(26)18-32-16-4-5-17-32/h2-3,6-15,19-20H,4-5,16-18H2,1H3.
What are the key properties of 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one?
7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one has a molecular weight of 477.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]purin-6-one is sourced from PubChem (CID 18753728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).