1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one

C29H26FN5O3 — CID 20610938

IUPAC1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN5CC[C@H](O)C5)cc4F)c(=O)c32)cc1
InChIInChI=1S/C29H26FN5O3/c1-38-23-9-7-21(8-10-23)34-17-31-28-27(34)29(37)35(18-32-28)26-11-6-19(14-25(26)30)24-5-3-2-4-20(24)15-33-13-12-22(36)16-33/h2-11,14,17-18,22,36H,12-13,15-16H2,1H3/t22-/m0/s1
InChIKeyUQRJJDHTUDKOOW-QFIPXVFZSA-N
MW511.56 g/mol
LogP3.95
Rot. Bonds6

About 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one

1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one (PubChem CID 20610938) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
PubChem CID20610938
Molecular FormulaC29H26FN5O3
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Name1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one
SMILESCOc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN5CC[C@H](O)C5)cc4F)c(=O)c32)cc1
InChIInChI=1S/C29H26FN5O3/c1-38-23-9-7-21(8-10-23)34-17-31-28-27(34)29(37)35(18-32-28)26-11-6-19(14-25(26)30)24-5-3-2-4-20(24)15-33-13-12-22(36)16-33/h2-11,14,17-18,22,36H,12-13,15-16H2,1H3/t22-/m0/s1
InChIKeyUQRJJDHTUDKOOW-QFIPXVFZSA-N
XLogP3.95
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The IUPAC name of 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one (CID 20610938) is 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one.
What is the SMILES notation for 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The canonical SMILES for 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one is COc1ccc(-n2cnc3ncn(-c4ccc(-c5ccccc5CN5CC[C@H](O)C5)cc4F)c(=O)c32)cc1.
What is the InChIKey of 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
The InChIKey is UQRJJDHTUDKOOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-38-23-9-7-21(8-10-23)34-17-31-28-27(34)29(37)35(18-32-28)26-11-6-19(14-25(26)30)24-5-3-2-4-20(24)15-33-13-12-22(36)16-33/h2-11,14,17-18,22,36H,12-13,15-16H2,1H3/t22-/m0/s1.
What are the key properties of 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one?
1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one has a molecular weight of 511.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-7-(4-methoxyphenyl)purin-6-one is sourced from PubChem (CID 20610938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).