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

C19H19ClN4OS — CID 176545779

IUPAC1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(=C=S)N(Cc2ccc(Cl)cc2[C@@H]2CCCCN2)c2cc[nH]c21
InChIInChI=1S/C19H19ClN4OS/c20-13-5-4-12(14(9-13)15-3-1-2-7-21-15)10-24-16-6-8-22-18(16)19(25)23-17(24)11-26/h4-6,8-9,15,21-22H,1-3,7,10H2,(H,23,25)/t15-/m0/s1
InChIKeyDYQZFWIAKLLPDZ-HNNXBMFYSA-N
MW386.91 g/mol
LogP3.67
Rot. Bonds3

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

1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 176545779) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID176545779
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESO=C1NC(=C=S)N(Cc2ccc(Cl)cc2[C@@H]2CCCCN2)c2cc[nH]c21
InChIInChI=1S/C19H19ClN4OS/c20-13-5-4-12(14(9-13)15-3-1-2-7-21-15)10-24-16-6-8-22-18(16)19(25)23-17(24)11-26/h4-6,8-9,15,21-22H,1-3,7,10H2,(H,23,25)/t15-/m0/s1
InChIKeyDYQZFWIAKLLPDZ-HNNXBMFYSA-N
XLogP3.67
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.67
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

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-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545785
1-[(2-piperidin-4-ylphenyl)methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545741
1-[[2-[(3S)-morpholin-3-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545777
1-[(4-chloro-2-piperidin-2-ylphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947961
1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947988
2-(5-chloro-2-ethylphenyl)pyrrolidine
CID 84677413
ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898752
(2R)-2-(2,4-dichlorophenyl)piperidine;hydrochloride
CID 171195657
2-(2,4-dichlorophenyl)azepane;hydrochloride
CID 17389702
(2S)-2-(5-chloro-2-ethylphenyl)azetidine
CID 55269141
(2S)-2-(2-chloro-1H-pyrrol-3-yl)piperidine
CID 130624671

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 176545779) is 1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is O=C1NC(=C=S)N(Cc2ccc(Cl)cc2[C@@H]2CCCCN2)c2cc[nH]c21.
What is the InChIKey of 1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is DYQZFWIAKLLPDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c20-13-5-4-12(14(9-13)15-3-1-2-7-21-15)10-24-16-6-8-22-18(16)19(25)23-17(24)11-26/h4-6,8-9,15,21-22H,1-3,7,10H2,(H,23,25)/t15-/m0/s1.
What are the key properties of 1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 386.91 g/mol, XLogP of 3.67, 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-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 176545779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).