2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

C18H17F6N5S2 — CID 23294068

IUPAC2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3c(C(C(F)(F)F)C(F)(F)F)cn(C)c3cn2)n1
InChIInChI=1S/C18H17F6N5S2/c1-8(31-16-27-13(25)5-14(28-16)30-3)11-4-9-10(7-29(2)12(9)6-26-11)15(17(19,20)21)18(22,23)24/h4-8,15H,1-3H3,(H2,25,27,28)
InChIKeyDAPYTBVCUVROLH-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.73
Rot. Bonds5

About 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (PubChem CID 23294068) has the molecular formula C18H17F6N5S2 and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
PubChem CID23294068
Molecular FormulaC18H17F6N5S2
Molecular Weight481.49 g/mol
Exact Mass481.08
IUPAC Name2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3c(C(C(F)(F)F)C(F)(F)F)cn(C)c3cn2)n1
InChIInChI=1S/C18H17F6N5S2/c1-8(31-16-27-13(25)5-14(28-16)30-3)11-4-9-10(7-29(2)12(9)6-26-11)15(17(19,20)21)18(22,23)24/h4-8,15H,1-3H3,(H2,25,27,28)
InChIKeyDAPYTBVCUVROLH-UHFFFAOYSA-N
XLogP5.73
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (CID 23294068) is 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is CSc1cc(N)nc(SC(C)c2cc3c(C(C(F)(F)F)C(F)(F)F)cn(C)c3cn2)n1.
What is the InChIKey of 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is DAPYTBVCUVROLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5S2/c1-8(31-16-27-13(25)5-14(28-16)30-3)11-4-9-10(7-29(2)12(9)6-26-11)15(17(19,20)21)18(22,23)24/h4-8,15H,1-3H3,(H2,25,27,28).
What are the key properties of 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 481.49 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]ethylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23294068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).