N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide

C36H44N8O2 — CID 154927332

About N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide

N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide (PubChem CID 154927332) has the molecular formula C36H44N8O2 and a molecular weight of 620.80 g/mol. Its IUPAC name is N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide
• PubChem CID: 154927332
• Molecular Formula: C36H44N8O2
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.36
• IUPAC Name: N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide
• SMILES: C=C(NC(C)=O)C(=C)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C36H44N8O2/c1-24-9-6-10-28-11-7-13-33(34(24)28)42-18-15-31-32(22-42)39-36(46-23-30-12-8-17-41(30)5)40-35(31)43-19-20-44(29(21-43)14-16-37)26(3)25(2)38-27(4)45/h6-7,9-11,13,29-30H,2-3,8,12,14-15,17-23H2,1,4-5H3,(H,38,45)/t29-,30-/m0/s1
• InChIKey: MVYDLDLBVHYMNF-KYJUHHDHSA-N
• XLogP: 4.54
• TPSA: 100.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide?

The IUPAC name of N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide (CID 154927332) is N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide.

What is the SMILES notation for N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide?

The canonical SMILES for N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide is C=C(NC(C)=O)C(=C)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide?

The InChIKey is MVYDLDLBVHYMNF-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H44N8O2/c1-24-9-6-10-28-11-7-13-33(34(24)28)42-18-15-31-32(22-42)39-36(46-23-30-12-8-17-41(30)5)40-35(31)43-19-20-44(29(21-43)14-16-37)26(3)25(2)38-27(4)45/h6-7,9-11,13,29-30H,2-3,8,12,14-15,17-23H2,1,4-5H3,(H,38,45)/t29-,30-/m0/s1.

What are the key properties of N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide?

N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide has a molecular weight of 620.80 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide is sourced from PubChem (CID 154927332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).