N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide

C32H38N6O4 — CID 141482487

About N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide

N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482487) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
• PubChem CID: 141482487
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide
• SMILES: COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCN(C)CC5)c4)c3)c2)cc1OC
• InChI: InChI=1S/C32H38N6O4/c1-22(24-6-5-7-25(17-24)32(39)34-19-23-8-9-29(40-3)30(16-23)41-4)42-28-10-13-33-31(18-28)36-26-20-35-38(21-26)27-11-14-37(2)15-12-27/h5-10,13,16-18,20-22,27H,11-12,14-15,19H2,1-4H3,(H,33,36)(H,34,39)
• InChIKey: PNUMPLFSPVKFPX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 102.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?

The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide (CID 141482487) is N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide.

What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?

The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide is COc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCN(C)CC5)c4)c3)c2)cc1OC.

What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?

The InChIKey is PNUMPLFSPVKFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-22(24-6-5-7-25(17-24)32(39)34-19-23-8-9-29(40-3)30(16-23)41-4)42-28-10-13-33-31(18-28)36-26-20-35-38(21-26)27-11-14-37(2)15-12-27/h5-10,13,16-18,20-22,27H,11-12,14-15,19H2,1-4H3,(H,33,36)(H,34,39).

What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide?

N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 570.69 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).