N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C31H34N8O3 — CID 89447484

About N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 89447484) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• PubChem CID: 89447484
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• SMILES: COc1cc(OC)cc(N(CC2CCN(c3nccc(OC)n3)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C31H34N8O3/c1-37-20-22(17-34-37)29-18-33-27-6-5-23(15-28(27)35-29)39(24-13-25(40-2)16-26(14-24)41-3)19-21-8-11-38(12-9-21)31-32-10-7-30(36-31)42-4/h5-7,10,13-18,20-21H,8-9,11-12,19H2,1-4H3
• InChIKey: FIZPDUVDTGTPFQ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 103.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 89447484) is N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is COc1cc(OC)cc(N(CC2CCN(c3nccc(OC)n3)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The InChIKey is FIZPDUVDTGTPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-37-20-22(17-34-37)29-18-33-27-6-5-23(15-28(27)35-29)39(24-13-25(40-2)16-26(14-24)41-3)19-21-8-11-38(12-9-21)31-32-10-7-30(36-31)42-4/h5-7,10,13-18,20-21H,8-9,11-12,19H2,1-4H3.

What are the key properties of N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 566.67 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxyphenyl)-N-[[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 89447484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).