6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine

C21H20FN5OS2 — CID 142485845

IUPAC6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine
SMILESCCCC[S@@](=O)c1sc2nc(-c3cnc(N)nc3)cc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C21H20FN5OS2/c1-2-3-8-30(28)20-18(23)17-15(12-4-6-14(22)7-5-12)9-16(27-19(17)29-20)13-10-25-21(24)26-11-13/h4-7,9-11H,2-3,8,23H2,1H3,(H2,24,25,26)/t30-/m1/s1
InChIKeyMIRZBIBNLJWBTB-SSEXGKCCSA-N
MW441.56 g/mol
LogP4.63
Rot. Bonds6

About 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine

6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine (PubChem CID 142485845) has the molecular formula C21H20FN5OS2 and a molecular weight of 441.56 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine
PubChem CID142485845
Molecular FormulaC21H20FN5OS2
Molecular Weight441.56 g/mol
Exact Mass441.11
IUPAC Name6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine
SMILESCCCC[S@@](=O)c1sc2nc(-c3cnc(N)nc3)cc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C21H20FN5OS2/c1-2-3-8-30(28)20-18(23)17-15(12-4-6-14(22)7-5-12)9-16(27-19(17)29-20)13-10-25-21(24)26-11-13/h4-7,9-11H,2-3,8,23H2,1H3,(H2,24,25,26)/t30-/m1/s1
InChIKeyMIRZBIBNLJWBTB-SSEXGKCCSA-N
XLogP4.63
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine (CID 142485845) is 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine is CCCC[S@@](=O)c1sc2nc(-c3cnc(N)nc3)cc(-c3ccc(F)cc3)c2c1N.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine?
The InChIKey is MIRZBIBNLJWBTB-SSEXGKCCSA-N. The full InChI is InChI=1S/C21H20FN5OS2/c1-2-3-8-30(28)20-18(23)17-15(12-4-6-14(22)7-5-12)9-16(27-19(17)29-20)13-10-25-21(24)26-11-13/h4-7,9-11H,2-3,8,23H2,1H3,(H2,24,25,26)/t30-/m1/s1.
What are the key properties of 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine?
6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine has a molecular weight of 441.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-2-[(R)-butylsulfinyl]-4-(4-fluorophenyl)thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 142485845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).