6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride

C25H32Cl3FN6O — CID 66594702

About 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride

6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride (PubChem CID 66594702) has the molecular formula C25H32Cl3FN6O and a molecular weight of 557.93 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride.

Molecular Properties

• Compound Name: 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride
• PubChem CID: 66594702
• Molecular Formula: C25H32Cl3FN6O
• Molecular Weight: 557.93 g/mol
• Exact Mass: 556.17
• IUPAC Name: 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride
• SMILES: Cl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O
• InChI: InChI=1S/C25H29FN6O.3ClH/c1-30-24(33)15-22(20-9-10-27-16-21(20)26)29-25(30)32-14-11-28-23(17-32)18-5-7-19(8-6-18)31-12-3-2-4-13-31;;;/h5-10,15-16,23,28H,2-4,11-14,17H2,1H3;3*1H/t23-;;;/m1.../s1
• InChIKey: AWGCGZQUGMSCBS-SDNLDKQXSA-N
• XLogP: 4.39
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.93
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride?

The IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride (CID 66594702) is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride.

What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride?

The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride is Cl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O.

What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride?

The InChIKey is AWGCGZQUGMSCBS-SDNLDKQXSA-N. The full InChI is InChI=1S/C25H29FN6O.3ClH/c1-30-24(33)15-22(20-9-10-27-16-21(20)26)29-25(30)32-14-11-28-23(17-32)18-5-7-19(8-6-18)31-12-3-2-4-13-31;;;/h5-10,15-16,23,28H,2-4,11-14,17H2,1H3;3*1H/t23-;;;/m1.../s1.

What are the key properties of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride?

6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride has a molecular weight of 557.93 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-(4-piperidin-1-ylphenyl)piperazin-1-yl]pyrimidin-4-one;trihydrochloride is sourced from PubChem (CID 66594702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).