benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate

C39H40FN7O3 — CID 155233431

About benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate

benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate (PubChem CID 155233431) has the molecular formula C39H40FN7O3 and a molecular weight of 673.79 g/mol. Its IUPAC name is benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate
• PubChem CID: 155233431
• Molecular Formula: C39H40FN7O3
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.32
• IUPAC Name: benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate
• SMILES: Cc1cccc2cccc(-c3ncc4c(N5CCN(CC(=O)OCc6ccccc6)[C@@H](CC#N)C5)nc(OC[C@H]5CCCN5C)nc4c3F)c12
• InChI: InChI=1S/C39H40FN7O3/c1-26-9-6-12-28-13-7-15-31(34(26)28)36-35(40)37-32(21-42-36)38(44-39(43-37)50-25-30-14-8-18-45(30)2)47-20-19-46(29(22-47)16-17-41)23-33(48)49-24-27-10-4-3-5-11-27/h3-7,9-13,15,21,29-30H,8,14,16,18-20,22-25H2,1-2H3/t29-,30+/m0/s1
• InChIKey: WHNQWWPCCZESCB-XZWHSSHBSA-N
• XLogP: 5.91
• TPSA: 107.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate?

The IUPAC name of benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate (CID 155233431) is benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate.

What is the SMILES notation for benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate?

The canonical SMILES for benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate is Cc1cccc2cccc(-c3ncc4c(N5CCN(CC(=O)OCc6ccccc6)[C@@H](CC#N)C5)nc(OC[C@H]5CCCN5C)nc4c3F)c12.

What is the InChIKey of benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate?

The InChIKey is WHNQWWPCCZESCB-XZWHSSHBSA-N. The full InChI is InChI=1S/C39H40FN7O3/c1-26-9-6-12-28-13-7-15-31(34(26)28)36-35(40)37-32(21-42-36)38(44-39(43-37)50-25-30-14-8-18-45(30)2)47-20-19-46(29(22-47)16-17-41)23-33(48)49-24-27-10-4-3-5-11-27/h3-7,9-13,15,21,29-30H,8,14,16,18-20,22-25H2,1-2H3/t29-,30+/m0/s1.

What are the key properties of benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate?

benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate has a molecular weight of 673.79 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(2S)-2-(cyanomethyl)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 155233431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).