2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol

C18H22N4O3S2 — CID 70659774

IUPAC2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESCC#C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ncc(C(C)(C)O)cn1
InChIInChI=1S/C18H22N4O3S2/c1-4-6-15-13-21(27(24,25)16-7-5-10-26-16)8-9-22(15)17-19-11-14(12-20-17)18(2,3)23/h5,7,10-12,15,23H,8-9,13H2,1-3H3/t15-/m1/s1
InChIKeyXQINVCZPKPUDRU-OAHLLOKOSA-N
MW406.53 g/mol
LogP1.67
Rot. Bonds4

About 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol

2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol (PubChem CID 70659774) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
PubChem CID70659774
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESCC#C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ncc(C(C)(C)O)cn1
InChIInChI=1S/C18H22N4O3S2/c1-4-6-15-13-21(27(24,25)16-7-5-10-26-16)8-9-22(15)17-19-11-14(12-20-17)18(2,3)23/h5,7,10-12,15,23H,8-9,13H2,1-3H3/t15-/m1/s1
InChIKeyXQINVCZPKPUDRU-OAHLLOKOSA-N
XLogP1.67
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-2-[2-[(2S)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 66582700
2-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 70659898
(1S,5S,6S)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol;(1R,5R,6R)-8-[[(2S)-1-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
CID 159621765
2-[(3S)-3-prop-1-ynyl-4-[5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrimidin-2-yl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 88876800
2-[2-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 56932572
2-[2-[(2S)-2-ethynyl-4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 162590190
2-[4-[(2S)-2-[(benzylamino)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659870
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
2-[4-[(2R)-2-(cyclohexylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659462
(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 71715932
2-[4-[(2R)-2-(phenylsulfanylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659818
2-[4-[(2R)-2-[[dimethylsulfamoyl(propan-2-yl)amino]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659618

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol (CID 70659774) is 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol is CC#C[C@@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ncc(C(C)(C)O)cn1.
What is the InChIKey of 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
The InChIKey is XQINVCZPKPUDRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-4-6-15-13-21(27(24,25)16-7-5-10-26-16)8-9-22(15)17-19-11-14(12-20-17)18(2,3)23/h5,7,10-12,15,23H,8-9,13H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol has a molecular weight of 406.53 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-prop-1-ynyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 70659774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).