2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile

C26H28F4N8O3 — CID 167526319

About 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile (PubChem CID 167526319) has the molecular formula C26H28F4N8O3 and a molecular weight of 576.56 g/mol. Its IUPAC name is 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 167526319
• Molecular Formula: C26H28F4N8O3
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.22
• IUPAC Name: 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile
• SMILES: COc1cccc(F)c1-n1c(C(F)(F)F)nc2c(N3CCN[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1=O
• InChI: InChI=1S/C26H28F4N8O3/c1-36-11-4-5-16(36)14-41-25-34-20-19(22(35-25)37-12-10-32-15(13-37)8-9-31)33-24(26(28,29)30)38(23(20)39)21-17(27)6-3-7-18(21)40-2/h3,6-7,15-16,32H,4-5,8,10-14H2,1-2H3/t15-,16-/m0/s1
• InChIKey: MRMWTXYXVCQZQC-HOTGVXAUSA-N
• XLogP: 2.51
• TPSA: 121.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile (CID 167526319) is 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile is COc1cccc(F)c1-n1c(C(F)(F)F)nc2c(N3CCN[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1=O.

What is the InChIKey of 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile?

The InChIKey is MRMWTXYXVCQZQC-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H28F4N8O3/c1-36-11-4-5-16(36)14-41-25-34-20-19(22(35-25)37-12-10-32-15(13-37)8-9-31)33-24(26(28,29)30)38(23(20)39)21-17(27)6-3-7-18(21)40-2/h3,6-7,15-16,32H,4-5,8,10-14H2,1-2H3/t15-,16-/m0/s1.

What are the key properties of 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile has a molecular weight of 576.56 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[3-(2-fluoro-6-methoxyphenyl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxo-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167526319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).