1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

C18H19ClN4OS — CID 170947988

IUPAC1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(Cl)cc2[C@H]2CCCCN2)c2cc[nH]c12
InChIInChI=1S/C18H19ClN4OS/c19-12-5-4-11(13(9-12)14-3-1-2-7-20-14)10-23-15-6-8-21-16(15)17(24)22-18(23)25/h4-6,8-9,14,20-21H,1-3,7,10H2,(H,22,24,25)/t14-/m1/s1
InChIKeyHYMMJFXNYSKPGT-CQSZACIVSA-N
MW374.90 g/mol
LogP3.90
Rot. Bonds3

About 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one

1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 170947988) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID170947988
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(Cl)cc2[C@H]2CCCCN2)c2cc[nH]c12
InChIInChI=1S/C18H19ClN4OS/c19-12-5-4-11(13(9-12)14-3-1-2-7-20-14)10-23-15-6-8-21-16(15)17(24)22-18(23)25/h4-6,8-9,14,20-21H,1-3,7,10H2,(H,22,24,25)/t14-/m1/s1
InChIKeyHYMMJFXNYSKPGT-CQSZACIVSA-N
XLogP3.90
TPSA65.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.90
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-piperidin-2-ylphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947961
1-[[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 175343204
3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
CID 174234956
1-[(4-chlorophenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947951
1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545779
2-(5-chloro-2-ethylphenyl)pyrrolidine
CID 84677413
2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid
CID 174235026
3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid
CID 174235035
1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 11536981
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-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
CID 175988935
(2S)-2-(2-chloro-1H-pyrrol-3-yl)piperidine
CID 130624671

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 170947988) is 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccc(Cl)cc2[C@H]2CCCCN2)c2cc[nH]c12.
What is the InChIKey of 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is HYMMJFXNYSKPGT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c19-12-5-4-11(13(9-12)14-3-1-2-7-20-14)10-23-15-6-8-21-16(15)17(24)22-18(23)25/h4-6,8-9,14,20-21H,1-3,7,10H2,(H,22,24,25)/t14-/m1/s1.
What are the key properties of 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 374.90 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 170947988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).