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

C29H26FN5O2 — CID 18753878

IUPAC1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
InChIInChI=1S/C29H26FN5O2/c1-37-23-11-9-22(10-12-23)34-18-31-28-27(34)29(36)35(19-32-28)26-13-8-20(16-25(26)30)24-7-3-2-6-21(24)17-33-14-4-5-15-33/h2-3,6-13,16,18-19H,4-5,14-15,17H2,1H3
InChIKeyCOOKJDGPKTUXPT-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.98
Rot. Bonds6

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

1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one (PubChem CID 18753878) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
PubChem CID18753878
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1
InChIInChI=1S/C29H26FN5O2/c1-37-23-11-9-22(10-12-23)34-18-31-28-27(34)29(36)35(19-32-28)26-13-8-20(16-25(26)30)24-7-3-2-6-21(24)17-33-14-4-5-15-33/h2-3,6-13,16,18-19H,4-5,14-15,17H2,1H3
InChIKeyCOOKJDGPKTUXPT-UHFFFAOYSA-N
XLogP4.98
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The IUPAC name of 1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one (CID 18753878) is 1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one.
What is the SMILES notation for 1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The canonical SMILES for 1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one is COc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN5CCCC5)cc4F)c(=O)c32)cc1.
What is the InChIKey of 1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The InChIKey is COOKJDGPKTUXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-37-23-11-9-22(10-12-23)34-18-31-28-27(34)29(36)35(19-32-28)26-13-8-20(16-25(26)30)24-7-3-2-6-21(24)17-33-14-4-5-15-33/h2-3,6-13,16,18-19H,4-5,14-15,17H2,1H3.
What are the key properties of 1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one has a molecular weight of 495.56 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one is sourced from PubChem (CID 18753878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).