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

C23H22ClFN6S — CID 135137003

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

N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine (PubChem CID 135137003) has the molecular formula C23H22ClFN6S and a molecular weight of 468.99 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine
• PubChem CID: 135137003
• Molecular Formula: C23H22ClFN6S
• Molecular Weight: 468.99 g/mol
• Exact Mass: 468.13
• IUPAC Name: N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine
• SMILES: Cc1ccc(-c2nc(-c3c[nH]c4nc(Cl)cnc34)nc(NC3CC4CCC3CC4)c2F)s1
• InChI: InChI=1S/C23H22ClFN6S/c1-11-2-7-16(32-11)20-18(25)22(28-15-8-12-3-5-13(15)6-4-12)31-21(30-20)14-9-27-23-19(14)26-10-17(24)29-23/h2,7,9-10,12-13,15H,3-6,8H2,1H3,(H,27,29)(H,28,30,31)
• InChIKey: DSBYOWBMVFNVAV-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.99
LogP ≤ 5	6.23
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-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine?

The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine (CID 135137003) is N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine.

What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine?

The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine is Cc1ccc(-c2nc(-c3c[nH]c4nc(Cl)cnc34)nc(NC3CC4CCC3CC4)c2F)s1.

What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine?

The InChIKey is DSBYOWBMVFNVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6S/c1-11-2-7-16(32-11)20-18(25)22(28-15-8-12-3-5-13(15)6-4-12)31-21(30-20)14-9-27-23-19(14)26-10-17(24)29-23/h2,7,9-10,12-13,15H,3-6,8H2,1H3,(H,27,29)(H,28,30,31).

What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine?

N-(2-bicyclo[2.2.2]octanyl)-2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine has a molecular weight of 468.99 g/mol, XLogP of 6.23, 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-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 135137003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).