6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine

C40H37N11O3S4 — CID 153130195

IUPAC6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCS(=O)c1sc2nc(-c3cnc4nn(CC5CC(S(=O)c6sc7nc(-c8cncnc8)nc(C8CCC8)c7c6N)C5)cc4c3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C40H37N11O3S4/c1-54-10-11-57(52)39-30(41)28-32(22-6-3-2-4-7-22)46-35(48-37(28)55-39)24-14-25-19-51(50-34(25)45-17-24)18-21-12-27(13-21)58(53)40-31(42)29-33(23-8-5-9-23)47-36(49-38(29)56-40)26-15-43-20-44-16-26/h2-4,6-7,14-17,19-21,23,27H,5,8-13,18,41-42H2,1H3
InChIKeyVWORJQISJYQAQN-UHFFFAOYSA-N
MW848.08 g/mol
LogP7.00
Rot. Bonds12

About 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine

6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 153130195) has the molecular formula C40H37N11O3S4 and a molecular weight of 848.08 g/mol. Its IUPAC name is 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine
PubChem CID153130195
Molecular FormulaC40H37N11O3S4
Molecular Weight848.08 g/mol
Exact Mass847.20
IUPAC Name6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCS(=O)c1sc2nc(-c3cnc4nn(CC5CC(S(=O)c6sc7nc(-c8cncnc8)nc(C8CCC8)c7c6N)C5)cc4c3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C40H37N11O3S4/c1-54-10-11-57(52)39-30(41)28-32(22-6-3-2-4-7-22)46-35(48-37(28)55-39)24-14-25-19-51(50-34(25)45-17-24)18-21-12-27(13-21)58(53)40-31(42)29-33(23-8-5-9-23)47-36(49-38(29)56-40)26-15-43-20-44-16-26/h2-4,6-7,14-17,19-21,23,27H,5,8-13,18,41-42H2,1H3
InChIKeyVWORJQISJYQAQN-UHFFFAOYSA-N
XLogP7.00
TPSA203.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.08
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine (CID 153130195) is 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine is COCCS(=O)c1sc2nc(-c3cnc4nn(CC5CC(S(=O)c6sc7nc(-c8cncnc8)nc(C8CCC8)c7c6N)C5)cc4c3)nc(-c3ccccc3)c2c1N.
What is the InChIKey of 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine?
The InChIKey is VWORJQISJYQAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N11O3S4/c1-54-10-11-57(52)39-30(41)28-32(22-6-3-2-4-7-22)46-35(48-37(28)55-39)24-14-25-19-51(50-34(25)45-17-24)18-21-12-27(13-21)58(53)40-31(42)29-33(23-8-5-9-23)47-36(49-38(29)56-40)26-15-43-20-44-16-26/h2-4,6-7,14-17,19-21,23,27H,5,8-13,18,41-42H2,1H3.
What are the key properties of 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine?
6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 848.08 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[5-[5-amino-6-(2-methoxyethylsulfinyl)-4-phenylthieno[2,3-d]pyrimidin-2-yl]pyrazolo[3,4-b]pyridin-2-yl]methyl]cyclobutyl]sulfinyl-4-cyclobutyl-2-pyrimidin-5-ylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 153130195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).