7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine

C19H14IN3S — CID 122221143

IUPAC7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESIc1cn(Cc2ccccc2)c2ncnc(Sc3ccccc3)c12
InChIInChI=1S/C19H14IN3S/c20-16-12-23(11-14-7-3-1-4-8-14)18-17(16)19(22-13-21-18)24-15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKeyJMXKSBNEPROHQU-UHFFFAOYSA-N
MW443.31 g/mol
LogP5.24
Rot. Bonds4

About 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine

7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine (PubChem CID 122221143) has the molecular formula C19H14IN3S and a molecular weight of 443.31 g/mol. Its IUPAC name is 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine
PubChem CID122221143
Molecular FormulaC19H14IN3S
Molecular Weight443.31 g/mol
Exact Mass443.00
IUPAC Name7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESIc1cn(Cc2ccccc2)c2ncnc(Sc3ccccc3)c12
InChIInChI=1S/C19H14IN3S/c20-16-12-23(11-14-7-3-1-4-8-14)18-17(16)19(22-13-21-18)24-15-9-5-2-6-10-15/h1-10,12-13H,11H2
InChIKeyJMXKSBNEPROHQU-UHFFFAOYSA-N
XLogP5.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-7-methyl-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine
CID 155965431
7-benzyl-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
CID 84819802
7-benzyl-5,6-dimethyl-4-(4-propan-2-ylphenyl)sulfanylpyrrolo[2,3-d]pyrimidine
CID 2767454
N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide
CID 58597194
7-benzyl-5-(3,5-dimethylphenyl)-4-phenylpyrrolo[2,3-d]pyrimidine
CID 122221155
5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 134518834
7-ethyl-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 68784661
1-benzyl-5-phenylsulfanyl-1,2,4-triazole
CID 11323114
4-chloro-6-phenylsulfanylpyrimidin-5-amine
CID 11637278
1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol
CID 25136633
7-benzyl-5-bromo-4-[4-(2-fluorophenyl)piperazin-1-yl]pyrrolo[2,3-d]pyrimidine
CID 155755183
4-chloro-5-iodo-7-[(4-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
CID 159886053

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine (CID 122221143) is 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine is Ic1cn(Cc2ccccc2)c2ncnc(Sc3ccccc3)c12.
What is the InChIKey of 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine?
The InChIKey is JMXKSBNEPROHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN3S/c20-16-12-23(11-14-7-3-1-4-8-14)18-17(16)19(22-13-21-18)24-15-9-5-2-6-10-15/h1-10,12-13H,11H2.
What are the key properties of 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine?
7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine has a molecular weight of 443.31 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 122221143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).