2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine

C28H26ClFN6 — CID 157155095

About 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine

2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 157155095) has the molecular formula C28H26ClFN6 and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine
• PubChem CID: 157155095
• Molecular Formula: C28H26ClFN6
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine
• SMILES: C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-n2ccc3ccccc32)c1F
• InChI: InChI=1S/C28H26ClFN6/c1-15-16-6-8-17(9-7-16)19(15)12-21-24(30)28(36-11-10-18-4-2-3-5-22(18)36)35-26(33-21)20-13-31-27-25(20)34-23(29)14-32-27/h2-5,10-11,13-17,19H,6-9,12H2,1H3,(H,31,32)/t15-,16?,17?,19+/m0/s1
• InChIKey: YSWDAZKAVFOZEK-BOMAWHNGSA-N
• XLogP: 6.77
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine?

The IUPAC name of 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine (CID 157155095) is 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine.

What is the SMILES notation for 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine?

The canonical SMILES for 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine is C[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-n2ccc3ccccc32)c1F.

What is the InChIKey of 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine?

The InChIKey is YSWDAZKAVFOZEK-BOMAWHNGSA-N. The full InChI is InChI=1S/C28H26ClFN6/c1-15-16-6-8-17(9-7-16)19(15)12-21-24(30)28(36-11-10-18-4-2-3-5-22(18)36)35-26(33-21)20-13-31-27-25(20)34-23(29)14-32-27/h2-5,10-11,13-17,19H,6-9,12H2,1H3,(H,31,32)/t15-,16?,17?,19+/m0/s1.

What are the key properties of 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine?

2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 501.01 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-[5-fluoro-4-indol-1-yl-6-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 157155095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).