2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

C17H22N4O2S — CID 139008779

IUPAC2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESCC(O)(C(=O)N1CCN(c2ncnc3sccc23)CC1)C1CCC1
InChIInChI=1S/C17H22N4O2S/c1-17(23,12-3-2-4-12)16(22)21-8-6-20(7-9-21)14-13-5-10-24-15(13)19-11-18-14/h5,10-12,23H,2-4,6-9H2,1H3
InChIKeyFRYSQTNITYFIOO-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.89
Rot. Bonds3

About 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 139008779) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID139008779
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESCC(O)(C(=O)N1CCN(c2ncnc3sccc23)CC1)C1CCC1
InChIInChI=1S/C17H22N4O2S/c1-17(23,12-3-2-4-12)16(22)21-8-6-20(7-9-21)14-13-5-10-24-15(13)19-11-18-14/h5,10-12,23H,2-4,6-9H2,1H3
InChIKeyFRYSQTNITYFIOO-UHFFFAOYSA-N
XLogP1.89
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (CID 139008779) is 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is CC(O)(C(=O)N1CCN(c2ncnc3sccc23)CC1)C1CCC1.
What is the InChIKey of 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is FRYSQTNITYFIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(23,12-3-2-4-12)16(22)21-8-6-20(7-9-21)14-13-5-10-24-15(13)19-11-18-14/h5,10-12,23H,2-4,6-9H2,1H3.
What are the key properties of 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 346.46 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 139008779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).