[1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C20H24FN5O2S — CID 58123403

IUPAC[1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCN(c4cccc(F)c4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C20H24FN5O2S/c21-14-2-1-3-15(12-14)25-7-9-26(10-8-25)19-22-16-4-11-29(28)17(16)18(23-19)24-20(13-27)5-6-20/h1-3,12,27H,4-11,13H2,(H,22,23,24)
InChIKeyMNHTWGOTKGCXBW-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.54
Rot. Bonds5

About [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

[1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 58123403) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
PubChem CID58123403
Molecular FormulaC20H24FN5O2S
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC Name[1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCN(c4cccc(F)c4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C20H24FN5O2S/c21-14-2-1-3-15(12-14)25-7-9-26(10-8-25)19-22-16-4-11-29(28)17(16)18(23-19)24-20(13-27)5-6-20/h1-3,12,27H,4-11,13H2,(H,22,23,24)
InChIKeyMNHTWGOTKGCXBW-UHFFFAOYSA-N
XLogP1.54
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The IUPAC name of [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 58123403) is [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.
What is the SMILES notation for [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The canonical SMILES for [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is O=S1CCc2nc(N3CCN(c4cccc(F)c4)CC3)nc(NC3(CO)CC3)c21.
What is the InChIKey of [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The InChIKey is MNHTWGOTKGCXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c21-14-2-1-3-15(12-14)25-7-9-26(10-8-25)19-22-16-4-11-29(28)17(16)18(23-19)24-20(13-27)5-6-20/h1-3,12,27H,4-11,13H2,(H,22,23,24).
What are the key properties of [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
[1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 417.51 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 58123403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).