2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

C44H42N11O3S4+ — CID 152798992

IUPAC2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCn1nccc1-c1cc(-c2cnc[n+](C3CCC3S(=O)c3sc4nc(-c5cnc(N6CCOCC6)nc5)cc(-c5ccccc5)c4c3N)c2)nc2sc(S(=O)C3CCC3)c(N)c12
InChIInChI=1S/C44H42N11O3S4/c1-53-33(12-13-50-53)30-19-32(52-41-37(30)39(46)42(59-41)61(56)28-8-5-9-28)27-20-47-24-55(23-27)34-10-11-35(34)62(57)43-38(45)36-29(25-6-3-2-4-7-25)18-31(51-40(36)60-43)26-21-48-44(49-22-26)54-14-16-58-17-15-54/h2-4,6-7,12-13,18-24,28,34-35H,5,8-11,14-17,45-46H2,1H3/q+1
InChIKeyUYOOINAOEMJFLM-UHFFFAOYSA-N
MW901.16 g/mol
LogP6.95
Rot. Bonds10

About 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 152798992) has the molecular formula C44H42N11O3S4+ and a molecular weight of 901.16 g/mol. Its IUPAC name is 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
PubChem CID152798992
Molecular FormulaC44H42N11O3S4+
Molecular Weight901.16 g/mol
Exact Mass900.23
IUPAC Name2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCn1nccc1-c1cc(-c2cnc[n+](C3CCC3S(=O)c3sc4nc(-c5cnc(N6CCOCC6)nc5)cc(-c5ccccc5)c4c3N)c2)nc2sc(S(=O)C3CCC3)c(N)c12
InChIInChI=1S/C44H42N11O3S4/c1-53-33(12-13-50-53)30-19-32(52-41-37(30)39(46)42(59-41)61(56)28-8-5-9-28)27-20-47-24-55(23-27)34-10-11-35(34)62(57)43-38(45)36-29(25-6-3-2-4-7-25)18-31(51-40(36)60-43)26-21-48-44(49-22-26)54-14-16-58-17-15-54/h2-4,6-7,12-13,18-24,28,34-35H,5,8-11,14-17,45-46H2,1H3/q+1
InChIKeyUYOOINAOEMJFLM-UHFFFAOYSA-N
XLogP6.95
TPSA184.80 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.16
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (CID 152798992) is 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is Cn1nccc1-c1cc(-c2cnc[n+](C3CCC3S(=O)c3sc4nc(-c5cnc(N6CCOCC6)nc5)cc(-c5ccccc5)c4c3N)c2)nc2sc(S(=O)C3CCC3)c(N)c12.
What is the InChIKey of 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The InChIKey is UYOOINAOEMJFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N11O3S4/c1-53-33(12-13-50-53)30-19-32(52-41-37(30)39(46)42(59-41)61(56)28-8-5-9-28)27-20-47-24-55(23-27)34-10-11-35(34)62(57)43-38(45)36-29(25-6-3-2-4-7-25)18-31(51-40(36)60-43)26-21-48-44(49-22-26)54-14-16-58-17-15-54/h2-4,6-7,12-13,18-24,28,34-35H,5,8-11,14-17,45-46H2,1H3/q+1.
What are the key properties of 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 901.16 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3-amino-2-cyclobutylsulfinyl-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-6-yl]pyrimidin-1-ium-1-yl]cyclobutyl]sulfinyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 152798992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).