4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen

C26H36F4N6O — CID 177213294

About 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen

4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen (PubChem CID 177213294) has the molecular formula C26H36F4N6O and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen
• PubChem CID: 177213294
• Molecular Formula: C26H36F4N6O
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.29
• IUPAC Name: 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen
• SMILES: CC.CC.Cc1ncc2c(N3C=CNC(C=C(F)F)=C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.[H][H]
• InChI: InChI=1S/C22H22F4N6O.2C2H6.H2/c1-13-18(26)19-16(9-28-13)20(31-6-4-27-15(11-31)7-17(24)25)30-21(29-19)33-12-22-3-2-5-32(22)10-14(23)8-22;2*1-2;/h4,6-7,9,11,14,27H,2-3,5,8,10,12H2,1H3;2*1-2H3;1H/t14-,22+;;;/m1.../s1
• InChIKey: HRGGKLYAHKZZMW-PRTFXYTOSA-N
• XLogP: 6.23
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen?

The IUPAC name of 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen (CID 177213294) is 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen.

What is the SMILES notation for 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen?

The canonical SMILES for 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen is CC.CC.Cc1ncc2c(N3C=CNC(C=C(F)F)=C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.[H][H].

What is the InChIKey of 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen?

The InChIKey is HRGGKLYAHKZZMW-PRTFXYTOSA-N. The full InChI is InChI=1S/C22H22F4N6O.2C2H6.H2/c1-13-18(26)19-16(9-28-13)20(31-6-4-27-15(11-31)7-17(24)25)30-21(29-19)33-12-22-3-2-5-32(22)10-14(23)8-22;2*1-2;/h4,6-7,9,11,14,27H,2-3,5,8,10,12H2,1H3;2*1-2H3;1H/t14-,22+;;;/m1.../s1.

What are the key properties of 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen?

4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen has a molecular weight of 524.61 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen is sourced from PubChem (CID 177213294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).