3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one

C26H26FN5O3 — CID 51363793

IUPAC3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cn(C)c3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)cnc23)c1
InChIInChI=1S/C26H26FN5O3/c1-29-15-20(18-6-5-7-19(14-18)35-2)24-25(29)26(34)32(17-28-24)16-23(33)31-12-10-30(11-13-31)22-9-4-3-8-21(22)27/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyPMHNDBRRYJBNRZ-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.90
Rot. Bonds5

About 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one

3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 51363793) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID51363793
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cn(C)c3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)cnc23)c1
InChIInChI=1S/C26H26FN5O3/c1-29-15-20(18-6-5-7-19(14-18)35-2)24-25(29)26(34)32(17-28-24)16-23(33)31-12-10-30(11-13-31)22-9-4-3-8-21(22)27/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyPMHNDBRRYJBNRZ-UHFFFAOYSA-N
XLogP2.90
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one (CID 51363793) is 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one is COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)N4CCN(c5ccccc5F)CC4)cnc23)c1.
What is the InChIKey of 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is PMHNDBRRYJBNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-29-15-20(18-6-5-7-19(14-18)35-2)24-25(29)26(34)32(17-28-24)16-23(33)31-12-10-30(11-13-31)22-9-4-3-8-21(22)27/h3-9,14-15,17H,10-13,16H2,1-2H3.
What are the key properties of 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 475.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-(3-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 51363793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).