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

C28H30N8O2 — CID 156766513

About 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxopyrimido[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-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile (PubChem CID 156766513) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxopyrimido[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-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 156766513
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2ncn(-c3cccc4ccccc34)c(=O)c2n1
• InChI: InChI=1S/C28H30N8O2/c1-34-14-5-8-21(34)17-38-28-32-25-24(26(33-28)35-15-13-30-20(16-35)11-12-29)31-18-36(27(25)37)23-10-4-7-19-6-2-3-9-22(19)23/h2-4,6-7,9-10,18,20-21,30H,5,8,11,13-17H2,1H3/t20-,21-/m0/s1
• InChIKey: IDACMVKKWDUESY-SFTDATJTSA-N
• XLogP: 2.49
• TPSA: 112.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	2.49
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-oxopyrimido[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-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile (CID 156766513) is 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxopyrimido[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-oxopyrimido[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-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc(N2CCN[C@@H](CC#N)C2)c2ncn(-c3cccc4ccccc34)c(=O)c2n1.

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

The InChIKey is IDACMVKKWDUESY-SFTDATJTSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-34-14-5-8-21(34)17-38-28-32-25-24(26(33-28)35-15-13-30-20(16-35)11-12-29)31-18-36(27(25)37)23-10-4-7-19-6-2-3-9-22(19)23/h2-4,6-7,9-10,18,20-21,30H,5,8,11,13-17H2,1H3/t20-,21-/m0/s1.

What are the key properties of 2-[(2S)-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxopyrimido[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-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile has a molecular weight of 510.60 g/mol, XLogP of 2.49, 6 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-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156766513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).