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

C21H19ClFN7S — CID 135136698

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

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine (PubChem CID 135136698) has the molecular formula C21H19ClFN7S and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine
• PubChem CID: 135136698
• Molecular Formula: C21H19ClFN7S
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.11
• IUPAC Name: N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine
• SMILES: Fc1c(N[C@@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1ccns1
• InChI: InChI=1S/C21H19ClFN7S/c22-15-9-25-21-17(28-15)12(8-24-21)19-29-18(14-5-6-26-31-14)16(23)20(30-19)27-13-7-10-1-3-11(13)4-2-10/h5-6,8-11,13H,1-4,7H2,(H,24,25)(H,27,29,30)/t10?,11?,13-/m1/s1
• InChIKey: LIXCGGPBNOQMHE-GCZXYKMCSA-N
• XLogP: 5.32
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine?

The IUPAC name of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine (CID 135136698) is N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine?

The canonical SMILES for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine is Fc1c(N[C@@H]2CC3CCC2CC3)nc(-c2c[nH]c3ncc(Cl)nc23)nc1-c1ccns1.

What is the InChIKey of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine?

The InChIKey is LIXCGGPBNOQMHE-GCZXYKMCSA-N. The full InChI is InChI=1S/C21H19ClFN7S/c22-15-9-25-21-17(28-15)12(8-24-21)19-29-18(14-5-6-26-31-14)16(23)20(30-19)27-13-7-10-1-3-11(13)4-2-10/h5-6,8-11,13H,1-4,7H2,(H,24,25)(H,27,29,30)/t10?,11?,13-/m1/s1.

What are the key properties of N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine?

N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine has a molecular weight of 455.95 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-bicyclo[2.2.2]octanyl]-2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(1,2-thiazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 135136698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).