6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

C41H35FN8O4S4 — CID 142485800

IUPAC6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCCS(=O)c1sc2nc(-c3ccc(COCCS(=O)c4sc5nc(-c6cccnc6)nc(-c6ccccc6)c5c4N)nc3)nc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C41H35FN8O4S4/c1-53-17-6-19-57(51)40-32(43)31-35(25-10-13-28(42)14-11-25)48-37(50-39(31)55-40)27-12-15-29(46-22-27)23-54-18-20-58(52)41-33(44)30-34(24-7-3-2-4-8-24)47-36(49-38(30)56-41)26-9-5-16-45-21-26/h2-5,7-16,21-22H,6,17-20,23,43-44H2,1H3
InChIKeyHYDKFRIXAKMWKK-UHFFFAOYSA-N
MW851.05 g/mol
LogP7.93
Rot. Bonds15

About 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 142485800) has the molecular formula C41H35FN8O4S4 and a molecular weight of 851.05 g/mol. Its IUPAC name is 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
PubChem CID142485800
Molecular FormulaC41H35FN8O4S4
Molecular Weight851.05 g/mol
Exact Mass850.16
IUPAC Name6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCCS(=O)c1sc2nc(-c3ccc(COCCS(=O)c4sc5nc(-c6cccnc6)nc(-c6ccccc6)c5c4N)nc3)nc(-c3ccc(F)cc3)c2c1N
InChIInChI=1S/C41H35FN8O4S4/c1-53-17-6-19-57(51)40-32(43)31-35(25-10-13-28(42)14-11-25)48-37(50-39(31)55-40)27-12-15-29(46-22-27)23-54-18-20-58(52)41-33(44)30-34(24-7-3-2-4-8-24)47-36(49-38(30)56-41)26-9-5-16-45-21-26/h2-5,7-16,21-22H,6,17-20,23,43-44H2,1H3
InChIKeyHYDKFRIXAKMWKK-UHFFFAOYSA-N
XLogP7.93
TPSA181.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.05
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (CID 142485800) is 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is COCCCS(=O)c1sc2nc(-c3ccc(COCCS(=O)c4sc5nc(-c6cccnc6)nc(-c6ccccc6)c5c4N)nc3)nc(-c3ccc(F)cc3)c2c1N.
What is the InChIKey of 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The InChIKey is HYDKFRIXAKMWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35FN8O4S4/c1-53-17-6-19-57(51)40-32(43)31-35(25-10-13-28(42)14-11-25)48-37(50-39(31)55-40)27-12-15-29(46-22-27)23-54-18-20-58(52)41-33(44)30-34(24-7-3-2-4-8-24)47-36(49-38(30)56-41)26-9-5-16-45-21-26/h2-5,7-16,21-22H,6,17-20,23,43-44H2,1H3.
What are the key properties of 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 851.05 g/mol, XLogP of 7.93, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-[5-amino-4-(4-fluorophenyl)-6-(3-methoxypropylsulfinyl)thieno[2,3-d]pyrimidin-2-yl]-2-pyridinyl]methoxy]ethylsulfinyl]-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 142485800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).