1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone

C23H28N6O2 — CID 110236688

About 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone

1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone (PubChem CID 110236688) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
• PubChem CID: 110236688
• Molecular Formula: C23H28N6O2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
• SMILES: COc1ccc(CC(=O)N2CCCC2c2[nH]ncc2-c2ccnc(N(C)C)n2)cc1C
• InChI: InChI=1S/C23H28N6O2/c1-15-12-16(7-8-20(15)31-4)13-21(30)29-11-5-6-19(29)22-17(14-25-27-22)18-9-10-24-23(26-18)28(2)3/h7-10,12,14,19H,5-6,11,13H2,1-4H3,(H,25,27)
• InChIKey: CBQQHRCCDBPWQT-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?

The IUPAC name of 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone (CID 110236688) is 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone.

What is the SMILES notation for 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?

The canonical SMILES for 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone is COc1ccc(CC(=O)N2CCCC2c2[nH]ncc2-c2ccnc(N(C)C)n2)cc1C.

What is the InChIKey of 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?

The InChIKey is CBQQHRCCDBPWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-12-16(7-8-20(15)31-4)13-21(30)29-11-5-6-19(29)22-17(14-25-27-22)18-9-10-24-23(26-18)28(2)3/h7-10,12,14,19H,5-6,11,13H2,1-4H3,(H,25,27).

What are the key properties of 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone?

1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone has a molecular weight of 420.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone is sourced from PubChem (CID 110236688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).