N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C24H24FN6O2S+ — CID 163962318

IUPACN-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc([NH+]3CCC(c4cc(-c5ccco5)n[nH]4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C24H23FN6O2S/c25-16-3-1-4-17(13-16)26-23-22-18(8-12-34(22)32)27-24(28-23)31-9-6-15(7-10-31)19-14-20(30-29-19)21-5-2-11-33-21/h1-5,11,13-15H,6-10,12H2,(H,29,30)(H,26,27,28)/p+1
InChIKeySIPGHVSPTGSKOR-UHFFFAOYSA-O
MW479.56 g/mol
LogP3.10
Rot. Bonds5

About N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 163962318) has the molecular formula C24H24FN6O2S+ and a molecular weight of 479.56 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID163962318
Molecular FormulaC24H24FN6O2S+
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC NameN-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc([NH+]3CCC(c4cc(-c5ccco5)n[nH]4)CC3)nc(Nc3cccc(F)c3)c21
InChIInChI=1S/C24H23FN6O2S/c25-16-3-1-4-17(13-16)26-23-22-18(8-12-34(22)32)27-24(28-23)31-9-6-15(7-10-31)19-14-20(30-29-19)21-5-2-11-33-21/h1-5,11,13-15H,6-10,12H2,(H,29,30)(H,26,27,28)/p+1
InChIKeySIPGHVSPTGSKOR-UHFFFAOYSA-O
XLogP3.10
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 163962318) is N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc([NH+]3CCC(c4cc(-c5ccco5)n[nH]4)CC3)nc(Nc3cccc(F)c3)c21.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is SIPGHVSPTGSKOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23FN6O2S/c25-16-3-1-4-17(13-16)26-23-22-18(8-12-34(22)32)27-24(28-23)31-9-6-15(7-10-31)19-14-20(30-29-19)21-5-2-11-33-21/h1-5,11,13-15H,6-10,12H2,(H,29,30)(H,26,27,28)/p+1.
What are the key properties of N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 479.56 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-ium-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 163962318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).