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

C22H20ClFN6S — CID 135136899

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine
SMILESFc1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4ncc(Cl)nc34)n2)s1
InChIInChI=1S/C22H20ClFN6S/c23-17-10-26-22-20(29-17)13(9-25-22)21-28-15(16-5-6-18(24)31-16)8-19(30-21)27-14-7-11-1-3-12(14)4-2-11/h5-6,8-12,14H,1-4,7H2,(H,25,26)(H,27,28,30)
InChIKeyMURVCLVBOJAJPK-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)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine (PubChem CID 135136899) 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)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine
PubChem CID135136899
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)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine
SMILESFc1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4ncc(Cl)nc34)n2)s1
InChIInChI=1S/C22H20ClFN6S/c23-17-10-26-22-20(29-17)13(9-25-22)21-28-15(16-5-6-18(24)31-16)8-19(30-21)27-14-7-11-1-3-12(14)4-2-11/h5-6,8-12,14H,1-4,7H2,(H,25,26)(H,27,28,30)
InChIKeyMURVCLVBOJAJPK-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)-6-(5-fluorothiophen-2-yl)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-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine (CID 135136899) is N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-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)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine is Fc1ccc(-c2cc(NC3CC4CCC3CC4)nc(-c3c[nH]c4ncc(Cl)nc34)n2)s1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine?
The InChIKey is MURVCLVBOJAJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6S/c23-17-10-26-22-20(29-17)13(9-25-22)21-28-15(16-5-6-18(24)31-16)8-19(30-21)27-14-7-11-1-3-12(14)4-2-11/h5-6,8-12,14H,1-4,7H2,(H,25,26)(H,27,28,30).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-fluorothiophen-2-yl)pyrimidin-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)-6-(5-fluorothiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 135136899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).