6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine

C21H18F3N5O2S2 — CID 176759636

IUPAC6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine
SMILESCOCC[S@@](=O)c1sc2nc(-c3cnc(N)nc3)cc(-c3ccc(C(F)(F)F)cc3)c2c1N
InChIInChI=1S/C21H18F3N5O2S2/c1-31-6-7-33(30)19-17(25)16-14(11-2-4-13(5-3-11)21(22,23)24)8-15(29-18(16)32-19)12-9-27-20(26)28-10-12/h2-5,8-10H,6-7,25H2,1H3,(H2,26,27,28)/t33-/m1/s1
InChIKeyXNXQMXCBDYRBMX-MGBGTMOVSA-N
MW493.54 g/mol
LogP4.36
Rot. Bonds6

About 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine

6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine (PubChem CID 176759636) has the molecular formula C21H18F3N5O2S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine
PubChem CID176759636
Molecular FormulaC21H18F3N5O2S2
Molecular Weight493.54 g/mol
Exact Mass493.09
IUPAC Name6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine
SMILESCOCC[S@@](=O)c1sc2nc(-c3cnc(N)nc3)cc(-c3ccc(C(F)(F)F)cc3)c2c1N
InChIInChI=1S/C21H18F3N5O2S2/c1-31-6-7-33(30)19-17(25)16-14(11-2-4-13(5-3-11)21(22,23)24)8-15(29-18(16)32-19)12-9-27-20(26)28-10-12/h2-5,8-10H,6-7,25H2,1H3,(H2,26,27,28)/t33-/m1/s1
InChIKeyXNXQMXCBDYRBMX-MGBGTMOVSA-N
XLogP4.36
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine (CID 176759636) is 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine is COCC[S@@](=O)c1sc2nc(-c3cnc(N)nc3)cc(-c3ccc(C(F)(F)F)cc3)c2c1N.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine?
The InChIKey is XNXQMXCBDYRBMX-MGBGTMOVSA-N. The full InChI is InChI=1S/C21H18F3N5O2S2/c1-31-6-7-33(30)19-17(25)16-14(11-2-4-13(5-3-11)21(22,23)24)8-15(29-18(16)32-19)12-9-27-20(26)28-10-12/h2-5,8-10H,6-7,25H2,1H3,(H2,26,27,28)/t33-/m1/s1.
What are the key properties of 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine?
6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine has a molecular weight of 493.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-2-[(R)-2-methoxyethylsulfinyl]-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 176759636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).