4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride

C19H25Cl2F3N6 — CID 140708684

About 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride

4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride (PubChem CID 140708684) has the molecular formula C19H25Cl2F3N6 and a molecular weight of 465.35 g/mol. Its IUPAC name is 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride.

Molecular Properties

• Compound Name: 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
• PubChem CID: 140708684
• Molecular Formula: C19H25Cl2F3N6
• Molecular Weight: 465.35 g/mol
• Exact Mass: 464.15
• IUPAC Name: 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
• SMILES: Cl.Cl.Nc1ccc(Nc2nc3c(c(N4CCCC(N)C4)n2)CCC3)cc1C(F)(F)F
• InChI: InChI=1S/C19H23F3N6.2ClH/c20-19(21,22)14-9-12(6-7-15(14)24)25-18-26-16-5-1-4-13(16)17(27-18)28-8-2-3-11(23)10-28;;/h6-7,9,11H,1-5,8,10,23-24H2,(H,25,26,27);2*1H
• InChIKey: FFUBVXHBLZURGX-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 93.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.35
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?

The IUPAC name of 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride (CID 140708684) is 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride.

What is the SMILES notation for 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?

The canonical SMILES for 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride is Cl.Cl.Nc1ccc(Nc2nc3c(c(N4CCCC(N)C4)n2)CCC3)cc1C(F)(F)F.

What is the InChIKey of 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?

The InChIKey is FFUBVXHBLZURGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6.2ClH/c20-19(21,22)14-9-12(6-7-15(14)24)25-18-26-16-5-1-4-13(16)17(27-18)28-8-2-3-11(23)10-28;;/h6-7,9,11H,1-5,8,10,23-24H2,(H,25,26,27);2*1H.

What are the key properties of 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?

4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride has a molecular weight of 465.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(3-aminopiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride is sourced from PubChem (CID 140708684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).