N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine

C22H20ClFN6S — CID 135136915

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine
SMILESFc1c(NC2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1cccs1
InChIInChI=1S/C22H20ClFN6S/c23-16-10-26-22-18(28-16)13(9-25-22)20-29-19(15-2-1-7-31-15)17(24)21(30-20)27-14-8-11-3-5-12(14)6-4-11/h1-2,7,9-12,14H,3-6,8H2,(H,25,26)(H,27,29,30)
InChIKeyDZJRRRZXYIRGOH-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.93
Rot. Bonds4

About N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine (PubChem CID 135136915) has the molecular formula C22H20ClFN6S and a molecular weight of 454.96 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine
PubChem CID135136915
Molecular FormulaC22H20ClFN6S
Molecular Weight454.96 g/mol
Exact Mass454.11
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine
SMILESFc1c(NC2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1cccs1
InChIInChI=1S/C22H20ClFN6S/c23-16-10-26-22-18(28-16)13(9-25-22)20-29-19(15-2-1-7-31-15)17(24)21(30-20)27-14-8-11-3-5-12(14)6-4-11/h1-2,7,9-12,14H,3-6,8H2,(H,25,26)(H,27,29,30)
InChIKeyDZJRRRZXYIRGOH-UHFFFAOYSA-N
XLogP5.93
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine (CID 135136915) is N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine is Fc1c(NC2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1cccs1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine?
The InChIKey is DZJRRRZXYIRGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6S/c23-16-10-26-22-18(28-16)13(9-25-22)20-29-19(15-2-1-7-31-15)17(24)21(30-20)27-14-8-11-3-5-12(14)6-4-11/h1-2,7,9-12,14H,3-6,8H2,(H,25,26)(H,27,29,30).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine has a molecular weight of 454.96 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 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-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-amine is sourced from PubChem (CID 135136915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).