N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-yl-1,4-dihydropyrimidin-4-amine

C22H22ClFN6S — CID 135136900

About N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-yl-1,4-dihydropyrimidin-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-yl-1,4-dihydropyrimidin-4-amine (PubChem CID 135136900) has the molecular formula C22H22ClFN6S and a molecular weight of 456.98 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-yl-1,4-dihydropyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-yl-1,4-dihydropyrimidin-4-amine
• PubChem CID: 135136900
• Molecular Formula: C22H22ClFN6S
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.13
• IUPAC Name: N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-yl-1,4-dihydropyrimidin-4-amine
• SMILES: FC1=C(c2cccs2)NC(c2c[nH]c3ncc(Cl)nc23)=NC1NC1CC2CCC1CC2
• InChI: InChI=1S/C22H22ClFN6S/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/h1-2,7,9-12,14,21,27H,3-6,8H2,(H,25,26)(H,29,30)
• InChIKey: VSWTXPALQZKVFE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
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)-5-fluoro-6-thiophen-2-yl-1,4-dihydropyrimidin-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-yl-1,4-dihydropyrimidin-4-amine (CID 135136900) is N-(2-bicyclo[2.2.2]octanyl)-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-yl-1,4-dihydropyrimidin-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-yl-1,4-dihydropyrimidin-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-yl-1,4-dihydropyrimidin-4-amine is FC1=C(c2cccs2)NC(c2c[nH]c3ncc(Cl)nc23)=NC1NC1CC2CCC1CC2.

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-yl-1,4-dihydropyrimidin-4-amine?

The InChIKey is VSWTXPALQZKVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6S/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/h1-2,7,9-12,14,21,27H,3-6,8H2,(H,25,26)(H,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-yl-1,4-dihydropyrimidin-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-yl-1,4-dihydropyrimidin-4-amine has a molecular weight of 456.98 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 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-yl-1,4-dihydropyrimidin-4-amine is sourced from PubChem (CID 135136900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).