1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

C27H36N8O — CID 59564376

About 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone

1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 59564376) has the molecular formula C27H36N8O and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• PubChem CID: 59564376
• Molecular Formula: C27H36N8O
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.30
• IUPAC Name: 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• SMILES: Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3cnc(N4CC[C@@H](N(C)C)C4)nc3)CC2)n1
• InChI: InChI=1S/C27H36N8O/c1-20-15-21(2)35(30-20)19-26(36)33-13-11-32(12-14-33)25-8-6-5-7-24(25)22-16-28-27(29-17-22)34-10-9-23(18-34)31(3)4/h5-8,15-17,23H,9-14,18-19H2,1-4H3/t23-/m1/s1
• InChIKey: NVIQZRWUGQFEDR-HSZRJFAPSA-N
• XLogP: 2.45
• TPSA: 73.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The IUPAC name of 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone (CID 59564376) is 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone.

What is the SMILES notation for 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The canonical SMILES for 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3-c3cnc(N4CC[C@@H](N(C)C)C4)nc3)CC2)n1.

What is the InChIKey of 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

The InChIKey is NVIQZRWUGQFEDR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36N8O/c1-20-15-21(2)35(30-20)19-26(36)33-13-11-32(12-14-33)25-8-6-5-7-24(25)22-16-28-27(29-17-22)34-10-9-23(18-34)31(3)4/h5-8,15-17,23H,9-14,18-19H2,1-4H3/t23-/m1/s1.

What are the key properties of 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone?

1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 488.64 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 59564376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).