2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol

C22H31FN4O3S — CID 130305010

IUPAC2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
SMILESCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C(C)(C)O
InChIInChI=1S/C22H31FN4O3S/c1-14(2)18-13-26(16-7-8-17(23)19(11-16)31(6,29)30)9-10-27(18)21-24-12-15(3)20(25-21)22(4,5)28/h7-8,11-12,14,18,28H,9-10,13H2,1-6H3/t18-/m0/s1
InChIKeyVGHPXKBPGGKSFJ-SFHVURJKSA-N
MW450.58 g/mol
LogP2.91
Rot. Bonds5

About 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol

2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol (PubChem CID 130305010) has the molecular formula C22H31FN4O3S and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
PubChem CID130305010
Molecular FormulaC22H31FN4O3S
Molecular Weight450.58 g/mol
Exact Mass450.21
IUPAC Name2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol
SMILESCc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C(C)(C)O
InChIInChI=1S/C22H31FN4O3S/c1-14(2)18-13-26(16-7-8-17(23)19(11-16)31(6,29)30)9-10-27(18)21-24-12-15(3)20(25-21)22(4,5)28/h7-8,11-12,14,18,28H,9-10,13H2,1-6H3/t18-/m0/s1
InChIKeyVGHPXKBPGGKSFJ-SFHVURJKSA-N
XLogP2.91
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol?
The IUPAC name of 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol (CID 130305010) is 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol is Cc1cnc(N2CCN(c3ccc(F)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C(C)(C)O.
What is the InChIKey of 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol?
The InChIKey is VGHPXKBPGGKSFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31FN4O3S/c1-14(2)18-13-26(16-7-8-17(23)19(11-16)31(6,29)30)9-10-27(18)21-24-12-15(3)20(25-21)22(4,5)28/h7-8,11-12,14,18,28H,9-10,13H2,1-6H3/t18-/m0/s1.
What are the key properties of 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol?
2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol has a molecular weight of 450.58 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-5-methylpyrimidin-4-yl]propan-2-ol is sourced from PubChem (CID 130305010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).