2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride

C28H36Cl3FN6O4 — CID 127024620

IUPAC2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride
SMILESCC(=O)N1CCN(CCOc2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C28H33FN6O4.3ClH/c1-20(36)34-11-9-33(10-12-34)13-15-38-22-5-3-21(4-6-22)26-19-35(14-16-39-26)28-31-25(17-27(37)32(28)2)23-7-8-30-18-24(23)29;;;/h3-8,17-18,26H,9-16,19H2,1-2H3;3*1H/t26-;;;/m1.../s1
InChIKeyPHIIYFAJWZTHPQ-VJURXQOVSA-N
MW645.99 g/mol
LogP3.37
Rot. Bonds7

About 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride

2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride (PubChem CID 127024620) has the molecular formula C28H36Cl3FN6O4 and a molecular weight of 645.99 g/mol. Its IUPAC name is 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride.

Molecular Properties

Compound Name2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride
PubChem CID127024620
Molecular FormulaC28H36Cl3FN6O4
Molecular Weight645.99 g/mol
Exact Mass644.18
IUPAC Name2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride
SMILESCC(=O)N1CCN(CCOc2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C28H33FN6O4.3ClH/c1-20(36)34-11-9-33(10-12-34)13-15-38-22-5-3-21(4-6-22)26-19-35(14-16-39-26)28-31-25(17-27(37)32(28)2)23-7-8-30-18-24(23)29;;;/h3-8,17-18,26H,9-16,19H2,1-2H3;3*1H/t26-;;;/m1.../s1
InChIKeyPHIIYFAJWZTHPQ-VJURXQOVSA-N
XLogP3.37
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.99
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride?
The IUPAC name of 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride (CID 127024620) is 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride.
What is the SMILES notation for 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride?
The canonical SMILES for 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride is CC(=O)N1CCN(CCOc2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride?
The InChIKey is PHIIYFAJWZTHPQ-VJURXQOVSA-N. The full InChI is InChI=1S/C28H33FN6O4.3ClH/c1-20(36)34-11-9-33(10-12-34)13-15-38-22-5-3-21(4-6-22)26-19-35(14-16-39-26)28-31-25(17-27(37)32(28)2)23-7-8-30-18-24(23)29;;;/h3-8,17-18,26H,9-16,19H2,1-2H3;3*1H/t26-;;;/m1.../s1.
What are the key properties of 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride?
2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride has a molecular weight of 645.99 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride is sourced from PubChem (CID 127024620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).