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

C25H24ClFN6S — CID 135136889

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

N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine (PubChem CID 135136889) has the molecular formula C25H24ClFN6S and a molecular weight of 495.03 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-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine
• PubChem CID: 135136889
• Molecular Formula: C25H24ClFN6S
• Molecular Weight: 495.03 g/mol
• Exact Mass: 494.15
• IUPAC Name: N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine
• SMILES: Fc1c(NC2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1ccc(C2CC2)s1
• InChI: InChI=1S/C25H24ClFN6S/c26-19-11-29-25-21(31-19)15(10-28-25)23-32-22(18-8-7-17(34-18)14-5-6-14)20(27)24(33-23)30-16-9-12-1-3-13(16)4-2-12/h7-8,10-14,16H,1-6,9H2,(H,28,29)(H,30,32,33)
• InChIKey: OZAQHLQYIOESDR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.03
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-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-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine (CID 135136889) is N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-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-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-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-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine is Fc1c(NC2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1ccc(C2CC2)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-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine?

The InChIKey is OZAQHLQYIOESDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6S/c26-19-11-29-25-21(31-19)15(10-28-25)23-32-22(18-8-7-17(34-18)14-5-6-14)20(27)24(33-23)30-16-9-12-1-3-13(16)4-2-12/h7-8,10-14,16H,1-6,9H2,(H,28,29)(H,30,32,33).

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-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine?

N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 495.03 g/mol, XLogP of 6.80, 5 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-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 135136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).