2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C38H38N8O3 — CID 167250293

About 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167250293) has the molecular formula C38H38N8O3 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167250293
• Molecular Formula: C38H38N8O3
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.31
• IUPAC Name: 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(=O)n(-c4cccc5cccc(C)c45)c(-c4ccccc4)nc23)C[C@@H]1CC#N
• InChI: InChI=1S/C38H38N8O3/c1-4-31(47)45-22-21-44(23-28(45)18-19-39)36-33-34(41-38(42-36)49-24-29-16-10-20-43(29)3)37(48)46(35(40-33)27-12-6-5-7-13-27)30-17-9-15-26-14-8-11-25(2)32(26)30/h4-9,11-15,17,28-29H,1,10,16,18,20-24H2,2-3H3/t28-,29?/m0/s1
• InChIKey: IWOBNYLWIJMLLY-XLTVJXRZSA-N
• XLogP: 4.89
• TPSA: 120.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167250293) is 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(=O)n(-c4cccc5cccc(C)c45)c(-c4ccccc4)nc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is IWOBNYLWIJMLLY-XLTVJXRZSA-N. The full InChI is InChI=1S/C38H38N8O3/c1-4-31(47)45-22-21-44(23-28(45)18-19-39)36-33-34(41-38(42-36)49-24-29-16-10-20-43(29)3)37(48)46(35(40-33)27-12-6-5-7-13-27)30-17-9-15-26-14-8-11-25(2)32(26)30/h4-9,11-15,17,28-29H,1,10,16,18,20-24H2,2-3H3/t28-,29?/m0/s1.

What are the key properties of 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 654.78 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167250293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).