1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone

C20H22N6O2S — CID 92550783

About 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone

1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 92550783) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
• PubChem CID: 92550783
• Molecular Formula: C20H22N6O2S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.15
• IUPAC Name: 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1cc(C(=O)N2CCC[C@@H]2c2[nH]ncc2-c2ccnc(N(C)C)n2)cs1
• InChI: InChI=1S/C20H22N6O2S/c1-12(27)17-9-13(11-29-17)19(28)26-8-4-5-16(26)18-14(10-22-24-18)15-6-7-21-20(23-15)25(2)3/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,22,24)/t16-/m1/s1
• InChIKey: XNGSJXPRJGHFIG-MRXNPFEDSA-N
• XLogP: 3.17
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone (CID 92550783) is 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1cc(C(=O)N2CCC[C@@H]2c2[nH]ncc2-c2ccnc(N(C)C)n2)cs1.

What is the InChIKey of 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?

The InChIKey is XNGSJXPRJGHFIG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-12(27)17-9-13(11-29-17)19(28)26-8-4-5-16(26)18-14(10-22-24-18)15-6-7-21-20(23-15)25(2)3/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,22,24)/t16-/m1/s1.

What are the key properties of 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone?

1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 410.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 92550783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).