1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol

C24H24F2N4O2S — CID 58117598

IUPAC1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol
SMILESCc1cc(F)cc(C2(O)CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C24H24F2N4O2S/c1-15-11-16(13-18(26)12-15)24(31)6-8-30(9-7-24)23-28-20-5-10-33(32)21(20)22(29-23)27-19-4-2-3-17(25)14-19/h2-4,11-14,31H,5-10H2,1H3,(H,27,28,29)
InChIKeyRKWFVLMWAXIGCD-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.96
Rot. Bonds4

About 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol

1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol (PubChem CID 58117598) has the molecular formula C24H24F2N4O2S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol
PubChem CID58117598
Molecular FormulaC24H24F2N4O2S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol
SMILESCc1cc(F)cc(C2(O)CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C24H24F2N4O2S/c1-15-11-16(13-18(26)12-15)24(31)6-8-30(9-7-24)23-28-20-5-10-33(32)21(20)22(29-23)27-19-4-2-3-17(25)14-19/h2-4,11-14,31H,5-10H2,1H3,(H,27,28,29)
InChIKeyRKWFVLMWAXIGCD-UHFFFAOYSA-N
XLogP3.96
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol?
The IUPAC name of 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol (CID 58117598) is 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol?
The canonical SMILES for 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol is Cc1cc(F)cc(C2(O)CCN(c3nc4c(c(Nc5cccc(F)c5)n3)S(=O)CC4)CC2)c1.
What is the InChIKey of 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol?
The InChIKey is RKWFVLMWAXIGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O2S/c1-15-11-16(13-18(26)12-15)24(31)6-8-30(9-7-24)23-28-20-5-10-33(32)21(20)22(29-23)27-19-4-2-3-17(25)14-19/h2-4,11-14,31H,5-10H2,1H3,(H,27,28,29).
What are the key properties of 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol?
1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol has a molecular weight of 470.55 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoroanilino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-4-(3-fluoro-5-methylphenyl)piperidin-4-ol is sourced from PubChem (CID 58117598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).