1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C22H26N6OS — CID 110224806

About 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 110224806) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 110224806
• Molecular Formula: C22H26N6OS
• Molecular Weight: 422.56 g/mol
• Exact Mass: 422.19
• IUPAC Name: 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
• SMILES: O=C(Cc1cccs1)N1CCCC(c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1
• InChI: InChI=1S/C22H26N6OS/c29-20(13-17-6-4-12-30-17)28-11-3-5-16(15-28)21-18(14-24-26-21)19-7-8-23-22(25-19)27-9-1-2-10-27/h4,6-8,12,14,16H,1-3,5,9-11,13,15H2,(H,24,26)
• InChIKey: NPKFRCSAJPYKCT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.56
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?

The IUPAC name of 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 110224806) is 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

What is the SMILES notation for 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?

The canonical SMILES for 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCC(c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1.

What is the InChIKey of 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?

The InChIKey is NPKFRCSAJPYKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c29-20(13-17-6-4-12-30-17)28-11-3-5-16(15-28)21-18(14-24-26-21)19-7-8-23-22(25-19)27-9-1-2-10-27/h4,6-8,12,14,16H,1-3,5,9-11,13,15H2,(H,24,26).

What are the key properties of 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?

1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 422.56 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 110224806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).