2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile

C31H31N5O3 — CID 69133017

About 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile

2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile (PubChem CID 69133017) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile.

Molecular Properties

• Compound Name: 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile
• PubChem CID: 69133017
• Molecular Formula: C31H31N5O3
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.24
• IUPAC Name: 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile
• SMILES: COCC(C#N)(C(=O)N1CCN(c2ncccn2)CC1)C(c1ccccc1OC)c1cccc2ccccc12
• InChI: InChI=1S/C31H31N5O3/c1-38-22-31(21-32,29(37)35-17-19-36(20-18-35)30-33-15-8-16-34-30)28(26-12-5-6-14-27(26)39-2)25-13-7-10-23-9-3-4-11-24(23)25/h3-16,28H,17-20,22H2,1-2H3
• InChIKey: ZFGDHFLWXVXFKT-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 91.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile?

The IUPAC name of 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile (CID 69133017) is 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile.

What is the SMILES notation for 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile?

The canonical SMILES for 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile is COCC(C#N)(C(=O)N1CCN(c2ncccn2)CC1)C(c1ccccc1OC)c1cccc2ccccc12.

What is the InChIKey of 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile?

The InChIKey is ZFGDHFLWXVXFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-38-22-31(21-32,29(37)35-17-19-36(20-18-35)30-33-15-8-16-34-30)28(26-12-5-6-14-27(26)39-2)25-13-7-10-23-9-3-4-11-24(23)25/h3-16,28H,17-20,22H2,1-2H3.

What are the key properties of 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile?

2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile has a molecular weight of 521.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methoxymethyl)-2-[(2-methoxyphenyl)-naphthalen-1-ylmethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanenitrile is sourced from PubChem (CID 69133017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).