N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile

C28H34N6O2 — CID 162527877

About N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile

N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile (PubChem CID 162527877) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
• PubChem CID: 162527877
• Molecular Formula: C28H34N6O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile
• SMILES: C=C(C#N)CNc1c(COC)ccc2ccc(-c3nccc(C=O)n3)cc12.CNC1CCN(C)CC1
• InChI: InChI=1S/C21H18N4O2.C7H16N2/c1-14(10-22)11-24-20-17(13-27-2)6-4-15-3-5-16(9-19(15)20)21-23-8-7-18(12-26)25-21;1-8-7-3-5-9(2)6-4-7/h3-9,12,24H,1,11,13H2,2H3;7-8H,3-6H2,1-2H3
• InChIKey: RLVDCPIBMGXAIG-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?

The IUPAC name of N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile (CID 162527877) is N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile.

What is the SMILES notation for N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?

The canonical SMILES for N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile is C=C(C#N)CNc1c(COC)ccc2ccc(-c3nccc(C=O)n3)cc12.CNC1CCN(C)CC1.

What is the InChIKey of N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?

The InChIKey is RLVDCPIBMGXAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2.C7H16N2/c1-14(10-22)11-24-20-17(13-27-2)6-4-15-3-5-16(9-19(15)20)21-23-8-7-18(12-26)25-21;1-8-7-3-5-9(2)6-4-7/h3-9,12,24H,1,11,13H2,2H3;7-8H,3-6H2,1-2H3.

What are the key properties of N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile?

N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile has a molecular weight of 486.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,1-dimethylpiperidin-4-amine;2-[[[7-(4-formylpyrimidin-2-yl)-2-(methoxymethyl)naphthalen-1-yl]amino]methyl]prop-2-enenitrile is sourced from PubChem (CID 162527877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).