[4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium

C24H24FN6O2S+ — CID 143791960

IUPAC[4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium
SMILES[H]/[O+]=S1\CCc2nc(N3CCC(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
LogP4.55
Rot. Bonds5

About [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium

[4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium (PubChem CID 143791960) has the molecular formula C24H24FN6O2S+ and a molecular weight of 479.56 g/mol. Its IUPAC name is [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium.

Molecular Properties

Compound Name[4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium
PubChem CID143791960
Molecular FormulaC24H24FN6O2S+
Molecular Weight479.56 g/mol
Exact Mass479.17
IUPAC Name[4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium
SMILES[H]/[O+]=S1\CCc2nc(N3CCC(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
XLogP4.55
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium?
The IUPAC name of [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium (CID 143791960) is [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium.
What is the SMILES notation for [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium?
The canonical SMILES for [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium is [H]/[O+]=S1\CCc2nc(N3CCC(c4cc(-c5ccco5)n[nH]4)CC3)nc(Nc3cccc(F)c3)c21.
What is the InChIKey of [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium?
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 [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium?
[4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium has a molecular weight of 479.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoroanilino)-2-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-5-ylidene]oxidanium is sourced from PubChem (CID 143791960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).