ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C23H25FN4O4S — CID 51364053

IUPACethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O4S/c1-3-32-22(31)15-8-10-27(11-9-15)19(29)13-33-23-26-18-12-14(2)25-20(18)21(30)28(23)17-6-4-16(24)5-7-17/h4-7,12,15,25H,3,8-11,13H2,1-2H3
InChIKeyVGDMFQNIQWZBDA-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.06
Rot. Bonds6

About ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 51364053) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID51364053
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Nameethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O4S/c1-3-32-22(31)15-8-10-27(11-9-15)19(29)13-33-23-26-18-12-14(2)25-20(18)21(30)28(23)17-6-4-16(24)5-7-17/h4-7,12,15,25H,3,8-11,13H2,1-2H3
InChIKeyVGDMFQNIQWZBDA-UHFFFAOYSA-N
XLogP3.06
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 51364053) is ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is VGDMFQNIQWZBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-3-32-22(31)15-8-10-27(11-9-15)19(29)13-33-23-26-18-12-14(2)25-20(18)21(30)28(23)17-6-4-16(24)5-7-17/h4-7,12,15,25H,3,8-11,13H2,1-2H3.
What are the key properties of ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 51364053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).