5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C13H12N4S — CID 157196587

IUPAC5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(Sc2c[nH]c3ncnc(N)c23)c1
InChIInChI=1S/C13H12N4S/c1-8-3-2-4-9(5-8)18-10-6-15-13-11(10)12(14)16-7-17-13/h2-7H,1H3,(H3,14,15,16,17)
InChIKeyAQHYNNNERALAKC-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.00
Rot. Bonds2

About 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 157196587) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID157196587
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(Sc2c[nH]c3ncnc(N)c23)c1
InChIInChI=1S/C13H12N4S/c1-8-3-2-4-9(5-8)18-10-6-15-13-11(10)12(14)16-7-17-13/h2-7H,1H3,(H3,14,15,16,17)
InChIKeyAQHYNNNERALAKC-UHFFFAOYSA-N
XLogP3.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methylphenyl)sulfanylpyrazin-2-amine
CID 80664435
5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 5357765
2-amino-5-(3-methylphenyl)sulfanyl-1H-pyrimidin-6-one
CID 121220739
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
5-(3-methylphenyl)sulfanylquinolin-8-amine
CID 61244888
(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]propan-1-amine
CID 113355234
(1S)-1-[5-(3-methylphenyl)sulfanyl-2-pyridinyl]ethanamine
CID 83124060
(3-methylphenyl)sulfanylhydrazine
CID 117036019
3-methyl-5-(3-methylphenyl)sulfanylaniline
CID 112648769
butane;ethane;5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 144752647
4-chloro-5-methyl-6-(3-methylphenyl)sulfanylpyrimidine
CID 63732712
(1S)-1-[2-fluoro-6-(3-methylphenyl)sulfanylphenyl]ethanamine
CID 78938825

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 157196587) is 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc(Sc2c[nH]c3ncnc(N)c23)c1.
What is the InChIKey of 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AQHYNNNERALAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-8-3-2-4-9(5-8)18-10-6-15-13-11(10)12(14)16-7-17-13/h2-7H,1H3,(H3,14,15,16,17).
What are the key properties of 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 256.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 157196587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).