6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride

C24H30Cl3FN6O2 — CID 127036124

About 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride

6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride (PubChem CID 127036124) has the molecular formula C24H30Cl3FN6O2 and a molecular weight of 559.90 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride.

Molecular Properties

• Compound Name: 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride
• PubChem CID: 127036124
• Molecular Formula: C24H30Cl3FN6O2
• Molecular Weight: 559.90 g/mol
• Exact Mass: 558.15
• IUPAC Name: 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride
• SMILES: Cl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CC[C@@H](O)C4)cc3)C2)nc(-c2ccncc2F)cc1=O
• InChI: InChI=1S/C24H27FN6O2.3ClH/c1-29-23(33)12-21(19-6-8-26-13-20(19)25)28-24(29)31-11-9-27-22(15-31)16-2-4-17(5-3-16)30-10-7-18(32)14-30;;;/h2-6,8,12-13,18,22,27,32H,7,9-11,14-15H2,1H3;3*1H/t18-,22-;;;/m1.../s1
• InChIKey: ISYPDYYGNNSJOA-JURULQHISA-N
• XLogP: 2.97
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.90
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride?

The IUPAC name of 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride (CID 127036124) is 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride.

What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride?

The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride is Cl.Cl.Cl.Cn1c(N2CCN[C@@H](c3ccc(N4CC[C@@H](O)C4)cc3)C2)nc(-c2ccncc2F)cc1=O.

What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride?

The InChIKey is ISYPDYYGNNSJOA-JURULQHISA-N. The full InChI is InChI=1S/C24H27FN6O2.3ClH/c1-29-23(33)12-21(19-6-8-26-13-20(19)25)28-24(29)31-11-9-27-22(15-31)16-2-4-17(5-3-16)30-10-7-18(32)14-30;;;/h2-6,8,12-13,18,22,27,32H,7,9-11,14-15H2,1H3;3*1H/t18-,22-;;;/m1.../s1.

What are the key properties of 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride?

6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride has a molecular weight of 559.90 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluoro-4-pyridinyl)-2-[(3S)-3-[4-[(3R)-3-hydroxypyrrolidin-1-yl]phenyl]piperazin-1-yl]-3-methylpyrimidin-4-one;trihydrochloride is sourced from PubChem (CID 127036124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).