N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine

C26H30FN5S — CID 167449319

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESCCC(C)Cn1cc(-c2nc(NC3CC4CCC3CC4)c3ccsc3n2)c2cc(F)cnc21
InChIInChI=1S/C26H30FN5S/c1-3-15(2)13-32-14-21(20-11-18(27)12-28-25(20)32)24-30-23(19-8-9-33-26(19)31-24)29-22-10-16-4-6-17(22)7-5-16/h8-9,11-12,14-17,22H,3-7,10,13H2,1-2H3,(H,29,30,31)
InChIKeyYLFBBYYWVOWKTO-UHFFFAOYSA-N
MW463.63 g/mol
LogP6.88
Rot. Bonds6

About N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 167449319) has the molecular formula C26H30FN5S and a molecular weight of 463.63 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID167449319
Molecular FormulaC26H30FN5S
Molecular Weight463.63 g/mol
Exact Mass463.22
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESCCC(C)Cn1cc(-c2nc(NC3CC4CCC3CC4)c3ccsc3n2)c2cc(F)cnc21
InChIInChI=1S/C26H30FN5S/c1-3-15(2)13-32-14-21(20-11-18(27)12-28-25(20)32)24-30-23(19-8-9-33-26(19)31-24)29-22-10-16-4-6-17(22)7-5-16/h8-9,11-12,14-17,22H,3-7,10,13H2,1-2H3,(H,29,30,31)
InChIKeyYLFBBYYWVOWKTO-UHFFFAOYSA-N
XLogP6.88
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine (CID 167449319) is N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine is CCC(C)Cn1cc(-c2nc(NC3CC4CCC3CC4)c3ccsc3n2)c2cc(F)cnc21.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YLFBBYYWVOWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5S/c1-3-15(2)13-32-14-21(20-11-18(27)12-28-25(20)32)24-30-23(19-8-9-33-26(19)31-24)29-22-10-16-4-6-17(22)7-5-16/h8-9,11-12,14-17,22H,3-7,10,13H2,1-2H3,(H,29,30,31).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 463.63 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-2-[5-fluoro-1-(2-methylbutyl)pyrrolo[2,3-b]pyridin-3-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167449319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).