2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile

C35H41N7O3 — CID 175130463

About 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 175130463) has the molecular formula C35H41N7O3 and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 175130463
• Molecular Formula: C35H41N7O3
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.33
• IUPAC Name: 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CC(=O)/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C35H41N7O3/c1-24-7-4-8-26-9-5-11-31(33(24)26)40-18-15-29-30(22-40)37-35(45-23-28-10-6-17-39(28)3)38-34(29)41-19-20-42(27(21-41)14-16-36)32(44)13-12-25(2)43/h4-5,7-9,11-13,27-28H,6,10,14-15,17-23H2,1-3H3/b13-12+/t27-,28-/m0/s1
• InChIKey: AYGDHPBKMBUBLM-PLHFOPKXSA-N
• XLogP: 4.05
• TPSA: 105.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile (CID 175130463) is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile?

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

What is the InChIKey of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is AYGDHPBKMBUBLM-PLHFOPKXSA-N. The full InChI is InChI=1S/C35H41N7O3/c1-24-7-4-8-26-9-5-11-31(33(24)26)40-18-15-29-30(22-40)37-35(45-23-28-10-6-17-39(28)3)38-34(29)41-19-20-42(27(21-41)14-16-36)32(44)13-12-25(2)43/h4-5,7-9,11-13,27-28H,6,10,14-15,17-23H2,1-3H3/b13-12+/t27-,28-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 607.76 g/mol, XLogP of 4.05, 8 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-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-oxopent-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 175130463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).