1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

C19H31N5O2S — CID 133138135

IUPAC1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCN1CCN([C@@H]2CCN(C(=O)CSc3ncccn3)C[C@@H]2CCCO)CC1
InChIInChI=1S/C19H31N5O2S/c1-22-9-11-23(12-10-22)17-5-8-24(14-16(17)4-2-13-25)18(26)15-27-19-20-6-3-7-21-19/h3,6-7,16-17,25H,2,4-5,8-15H2,1H3/t16-,17+/m0/s1
InChIKeyAQLFNSDRXPHBQE-DLBZAZTESA-N
MW393.56 g/mol
LogP0.81
Rot. Bonds7

About 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 133138135) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID133138135
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC Name1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCN1CCN([C@@H]2CCN(C(=O)CSc3ncccn3)C[C@@H]2CCCO)CC1
InChIInChI=1S/C19H31N5O2S/c1-22-9-11-23(12-10-22)17-5-8-24(14-16(17)4-2-13-25)18(26)15-27-19-20-6-3-7-21-19/h3,6-7,16-17,25H,2,4-5,8-15H2,1H3/t16-,17+/m0/s1
InChIKeyAQLFNSDRXPHBQE-DLBZAZTESA-N
XLogP0.81
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 133138135) is 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is CN1CCN([C@@H]2CCN(C(=O)CSc3ncccn3)C[C@@H]2CCCO)CC1.
What is the InChIKey of 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is AQLFNSDRXPHBQE-DLBZAZTESA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-22-9-11-23(12-10-22)17-5-8-24(14-16(17)4-2-13-25)18(26)15-27-19-20-6-3-7-21-19/h3,6-7,16-17,25H,2,4-5,8-15H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 393.56 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 133138135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).