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

C21H26N6O2 — CID 53069405

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

3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 53069405) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 53069405
• Molecular Formula: C21H26N6O2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.21
• IUPAC Name: 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide
• SMILES: Cc1nn(-c2cc(N3CCCC3)ncn2)c(C)c1CCC(=O)NCc1ccco1
• InChI: InChI=1S/C21H26N6O2/c1-15-18(7-8-21(28)22-13-17-6-5-11-29-17)16(2)27(25-15)20-12-19(23-14-24-20)26-9-3-4-10-26/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3,(H,22,28)
• InChIKey: YRLGHLULNSDILA-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide (CID 53069405) is 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide.

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

The canonical SMILES for 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide is Cc1nn(-c2cc(N3CCCC3)ncn2)c(C)c1CCC(=O)NCc1ccco1.

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

The InChIKey is YRLGHLULNSDILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15-18(7-8-21(28)22-13-17-6-5-11-29-17)16(2)27(25-15)20-12-19(23-14-24-20)26-9-3-4-10-26/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3,(H,22,28).

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

3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 394.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 53069405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).