4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C18H15N5S — CID 129206983

IUPAC4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCSc1ccccc1-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIInChI=1S/C18H15N5S/c1-24-16-5-3-2-4-12(16)11-8-13-14(10-22-17(13)21-9-11)15-6-7-20-18(19)23-15/h2-10H,1H3,(H,21,22)(H2,19,20,23)
InChIKeyGNJFUEMVZYQNNS-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.99
Rot. Bonds3

About 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 129206983) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID129206983
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC Name4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCSc1ccccc1-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIInChI=1S/C18H15N5S/c1-24-16-5-3-2-4-12(16)11-8-13-14(10-22-17(13)21-9-11)15-6-7-20-18(19)23-15/h2-10H,1H3,(H,21,22)(H2,19,20,23)
InChIKeyGNJFUEMVZYQNNS-UHFFFAOYSA-N
XLogP3.99
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 129206983) is 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is CSc1ccccc1-c1cnc2[nH]cc(-c3ccnc(N)n3)c2c1.
What is the InChIKey of 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is GNJFUEMVZYQNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S/c1-24-16-5-3-2-4-12(16)11-8-13-14(10-22-17(13)21-9-11)15-6-7-20-18(19)23-15/h2-10H,1H3,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 333.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 129206983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).