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

C34H34N8O2 — CID 167526357

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

2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile (PubChem CID 167526357) has the molecular formula C34H34N8O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 167526357
• Molecular Formula: C34H34N8O2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.28
• IUPAC Name: 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2nc(-c3ccccc3)n(-c3cccc4ccccc34)c(=O)c2n1
• InChI: InChI=1S/C34H34N8O2/c1-40-19-8-13-26(40)22-44-34-38-30-29(32(39-34)41-20-18-36-25(21-41)16-17-35)37-31(24-10-3-2-4-11-24)42(33(30)43)28-15-7-12-23-9-5-6-14-27(23)28/h2-7,9-12,14-15,25-26,36H,8,13,16,18-22H2,1H3/t25-,26-/m0/s1
• InChIKey: BCRCFKNGNVUGFU-UIOOFZCWSA-N
• XLogP: 4.16
• TPSA: 112.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile (CID 167526357) is 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2nc(-c3ccccc3)n(-c3cccc4ccccc34)c(=O)c2n1.

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

The InChIKey is BCRCFKNGNVUGFU-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H34N8O2/c1-40-19-8-13-26(40)22-44-34-38-30-29(32(39-34)41-20-18-36-25(21-41)16-17-35)37-31(24-10-3-2-4-11-24)42(33(30)43)28-15-7-12-23-9-5-6-14-27(23)28/h2-7,9-12,14-15,25-26,36H,8,13,16,18-22H2,1H3/t25-,26-/m0/s1.

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

2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile has a molecular weight of 586.70 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167526357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).