N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide

C26H34N6O3 — CID 53069402

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide (PubChem CID 53069402) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide
• PubChem CID: 53069402
• Molecular Formula: C26H34N6O3
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide
• SMILES: COc1ccc(CCNC(=O)CCc2c(C)nn(-c3cc(N4CCCC4)ncn3)c2C)cc1OC
• InChI: InChI=1S/C26H34N6O3/c1-18-21(8-10-26(33)27-12-11-20-7-9-22(34-3)23(15-20)35-4)19(2)32(30-18)25-16-24(28-17-29-25)31-13-5-6-14-31/h7,9,15-17H,5-6,8,10-14H2,1-4H3,(H,27,33)
• InChIKey: YQCYUPLNDAVOJG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide (CID 53069402) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide is COc1ccc(CCNC(=O)CCc2c(C)nn(-c3cc(N4CCCC4)ncn3)c2C)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide?

The InChIKey is YQCYUPLNDAVOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-18-21(8-10-26(33)27-12-11-20-7-9-22(34-3)23(15-20)35-4)19(2)32(30-18)25-16-24(28-17-29-25)31-13-5-6-14-31/h7,9,15-17H,5-6,8,10-14H2,1-4H3,(H,27,33).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide has a molecular weight of 478.60 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 53069402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).