1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one

C20H22N4OS — CID 176545785

IUPAC1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(=C=S)N(Cc2ccccc2C2CCCCCN2)c2cc[nH]c21
InChIInChI=1S/C20H22N4OS/c25-20-19-17(9-11-22-19)24(18(13-26)23-20)12-14-6-3-4-7-15(14)16-8-2-1-5-10-21-16/h3-4,6-7,9,11,16,21-22H,1-2,5,8,10,12H2,(H,23,25)
InChIKeyNLZRTEXXZNLUDI-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.41
Rot. Bonds3

About 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 176545785) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID176545785
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(=C=S)N(Cc2ccccc2C2CCCCCN2)c2cc[nH]c21
InChIInChI=1S/C20H22N4OS/c25-20-19-17(9-11-22-19)24(18(13-26)23-20)12-14-6-3-4-7-15(14)16-8-2-1-5-10-21-16/h3-4,6-7,9,11,16,21-22H,1-2,5,8,10,12H2,(H,23,25)
InChIKeyNLZRTEXXZNLUDI-UHFFFAOYSA-N
XLogP3.41
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545779
1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545777
1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545741
acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545811
1-[(2-piperidin-2-ylphenyl)methyl]piperidine
CID 117400046
2-(2-ethylphenyl)azepane;hydrochloride
CID 146193845
2-[2-(fluoromethyl)phenyl]piperidine
CID 84664975
[2-[(2S)-pyrrolidin-2-yl]phenyl]methanol
CID 66518247
(2S)-2-naphthalen-1-ylazepane
CID 7048283
1-methyl-4-[[2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]piperidine
CID 150704826
2-(2-cyclopentylphenyl)piperidine
CID 115005914
2-naphthalen-1-ylpiperidine
CID 4209523

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 176545785) is 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=C1NC(=C=S)N(Cc2ccccc2C2CCCCCN2)c2cc[nH]c21.
What is the InChIKey of 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is NLZRTEXXZNLUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c25-20-19-17(9-11-22-19)24(18(13-26)23-20)12-14-6-3-4-7-15(14)16-8-2-1-5-10-21-16/h3-4,6-7,9,11,16,21-22H,1-2,5,8,10,12H2,(H,23,25).
What are the key properties of 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 366.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 176545785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).