2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

C15H17N5S2 — CID 23293850

IUPAC2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3cc(C)[nH]c3cn2)n1
InChIInChI=1S/C15H17N5S2/c1-8-4-10-5-11(17-7-12(10)18-8)9(2)22-15-19-13(16)6-14(20-15)21-3/h4-7,9,18H,1-3H3,(H2,16,19,20)
InChIKeyKNUWTKNYSJJPTA-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.82
Rot. Bonds4

About 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (PubChem CID 23293850) has the molecular formula C15H17N5S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
PubChem CID23293850
Molecular FormulaC15H17N5S2
Molecular Weight331.47 g/mol
Exact Mass331.09
IUPAC Name2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3cc(C)[nH]c3cn2)n1
InChIInChI=1S/C15H17N5S2/c1-8-4-10-5-11(17-7-12(10)18-8)9(2)22-15-19-13(16)6-14(20-15)21-3/h4-7,9,18H,1-3H3,(H2,16,19,20)
InChIKeyKNUWTKNYSJJPTA-UHFFFAOYSA-N
XLogP3.82
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (CID 23293850) is 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is CSc1cc(N)nc(SC(C)c2cc3cc(C)[nH]c3cn2)n1.
What is the InChIKey of 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is KNUWTKNYSJJPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S2/c1-8-4-10-5-11(17-7-12(10)18-8)9(2)22-15-19-13(16)6-14(20-15)21-3/h4-7,9,18H,1-3H3,(H2,16,19,20).
What are the key properties of 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 331.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23293850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).