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

C20H23ClFN5O2S — CID 58123413

IUPAC[1-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCN(c4ccc(Cl)c(F)c4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C20H23ClFN5O2S/c21-14-2-1-13(11-15(14)22)26-6-8-27(9-7-26)19-23-16-3-10-30(29)17(16)18(24-19)25-20(12-28)4-5-20/h1-2,11,28H,3-10,12H2,(H,23,24,25)
InChIKeyOQFSARYFQPSDRC-UHFFFAOYSA-N
MW451.96 g/mol
LogP2.20
Rot. Bonds5

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

[1-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 58123413) has the molecular formula C20H23ClFN5O2S and a molecular weight of 451.96 g/mol. Its IUPAC name is [1-[[2-[4-(4-chloro-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-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
PubChem CID58123413
Molecular FormulaC20H23ClFN5O2S
Molecular Weight451.96 g/mol
Exact Mass451.12
IUPAC Name[1-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
SMILESO=S1CCc2nc(N3CCN(c4ccc(Cl)c(F)c4)CC3)nc(NC3(CO)CC3)c21
InChIInChI=1S/C20H23ClFN5O2S/c21-14-2-1-13(11-15(14)22)26-6-8-27(9-7-26)19-23-16-3-10-30(29)17(16)18(24-19)25-20(12-28)4-5-20/h1-2,11,28H,3-10,12H2,(H,23,24,25)
InChIKeyOQFSARYFQPSDRC-UHFFFAOYSA-N
XLogP2.20
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-(4-chloro-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-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 58123413) is [1-[[2-[4-(4-chloro-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-(4-chloro-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-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is O=S1CCc2nc(N3CCN(c4ccc(Cl)c(F)c4)CC3)nc(NC3(CO)CC3)c21.
What is the InChIKey of [1-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
The InChIKey is OQFSARYFQPSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O2S/c21-14-2-1-13(11-15(14)22)26-6-8-27(9-7-26)19-23-16-3-10-30(29)17(16)18(24-19)25-20(12-28)4-5-20/h1-2,11,28H,3-10,12H2,(H,23,24,25).
What are the key properties of [1-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?
[1-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 451.96 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[4-(4-chloro-3-fluorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 58123413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).