2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

C26H27N5O2S — CID 50927281

IUPAC2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C26H27N5O2S/c1-19-16-22-24(27-19)25(33)31(21-10-6-3-7-11-21)26(28-22)34-18-23(32)30-14-12-29(13-15-30)17-20-8-4-2-5-9-20/h2-11,16,27H,12-15,17-18H2,1H3
InChIKeyLZKDOAAQWBUODN-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.46
Rot. Bonds6

About 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 50927281) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID50927281
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n(-c3ccccc3)c(=O)c2[nH]1
InChIInChI=1S/C26H27N5O2S/c1-19-16-22-24(27-19)25(33)31(21-10-6-3-7-11-21)26(28-22)34-18-23(32)30-14-12-29(13-15-30)17-20-8-4-2-5-9-20/h2-11,16,27H,12-15,17-18H2,1H3
InChIKeyLZKDOAAQWBUODN-UHFFFAOYSA-N
XLogP3.46
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369929
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
ethyl 1-[2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 51363993
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 95185330
N-[(3,4-dimethylphenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51368352
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
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
N-(4-bromophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927260
N-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 51363945

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 50927281) is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cc1cc2nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n(-c3ccccc3)c(=O)c2[nH]1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is LZKDOAAQWBUODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-19-16-22-24(27-19)25(33)31(21-10-6-3-7-11-21)26(28-22)34-18-23(32)30-14-12-29(13-15-30)17-20-8-4-2-5-9-20/h2-11,16,27H,12-15,17-18H2,1H3.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 473.60 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 50927281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).