2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile

C34H32ClF2N7O3 — CID 155233321

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile (PubChem CID 155233321) has the molecular formula C34H32ClF2N7O3 and a molecular weight of 660.13 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 155233321
• Molecular Formula: C34H32ClF2N7O3
• Molecular Weight: 660.13 g/mol
• Exact Mass: 659.22
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile
• SMILES: COCC#CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C34H32ClF2N7O3/c1-42-18-22(36)16-24(42)20-47-34-40-32-26(17-39-31(30(32)37)25-8-3-6-21-7-4-9-27(35)29(21)25)33(41-34)43-13-14-44(23(19-43)11-12-38)28(45)10-5-15-46-2/h3-4,6-9,17,22-24H,11,13-16,18-20H2,1-2H3/t22-,23+,24+/m1/s1
• InChIKey: WOEJPLBIHQRRAL-SGNDLWITSA-N
• XLogP: 4.64
• TPSA: 107.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.13
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile (CID 155233321) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile is COCC#CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile?

The InChIKey is WOEJPLBIHQRRAL-SGNDLWITSA-N. The full InChI is InChI=1S/C34H32ClF2N7O3/c1-42-18-22(36)16-24(42)20-47-34-40-32-26(17-39-31(30(32)37)25-8-3-6-21-7-4-9-27(35)29(21)25)33(41-34)43-13-14-44(23(19-43)11-12-38)28(45)10-5-15-46-2/h3-4,6-9,17,22-24H,11,13-16,18-20H2,1-2H3/t22-,23+,24+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile has a molecular weight of 660.13 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(4-methoxybut-2-ynoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155233321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).