2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride

C18H30Cl2N8O — CID 120773398

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 120773398) has the molecular formula C18H30Cl2N8O and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride
• PubChem CID: 120773398
• Molecular Formula: C18H30Cl2N8O
• Molecular Weight: 445.40 g/mol
• Exact Mass: 444.19
• IUPAC Name: 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride
• SMILES: Cl.Cl.Cn1ncc2c(N3CCN(C(=O)CN4CCC(C)(CN)C4)CC3)ncnc21
• InChI: InChI=1S/C18H28N8O.2ClH/c1-18(11-19)3-4-24(12-18)10-15(27)25-5-7-26(8-6-25)17-14-9-22-23(2)16(14)20-13-21-17;;/h9,13H,3-8,10-12,19H2,1-2H3;2*1H
• InChIKey: DMHIEPXTXOJEJP-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 96.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.40
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride?

The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride (CID 120773398) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride.

What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride?

The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride is Cl.Cl.Cn1ncc2c(N3CCN(C(=O)CN4CCC(C)(CN)C4)CC3)ncnc21.

What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride?

The InChIKey is DMHIEPXTXOJEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O.2ClH/c1-18(11-19)3-4-24(12-18)10-15(27)25-5-7-26(8-6-25)17-14-9-22-23(2)16(14)20-13-21-17;;/h9,13H,3-8,10-12,19H2,1-2H3;2*1H.

What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride?

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 445.40 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 120773398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).