2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

C41H42ClN9O3S4 — CID 170737948

IUPAC2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cccnc3)nc(C3CC3)c2c1N.Nc1c(SC2CCC2)sc2nc(-c3cnc(NCCO)nc3)cc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C23H22ClN5OS2.C18H20N4O2S2/c24-15-4-1-3-13(9-15)17-10-18(14-11-27-23(28-12-14)26-7-8-30)29-21-19(17)20(25)22(32-21)31-16-5-2-6-16;1-24-8-3-9-26(23)18-14(19)13-15(11-5-6-11)21-16(22-17(13)25-18)12-4-2-7-20-10-12/h1,3-4,9-12,16,30H,2,5-8,25H2,(H,26,27,28);2,4,7,10-11H,3,5-6,8-9,19H2,1H3
InChIKeyGRHXLNXIXFWPPP-UHFFFAOYSA-N
MW872.57 g/mol
LogP9.06
Rot. Bonds14

About 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 170737948) has the molecular formula C41H42ClN9O3S4 and a molecular weight of 872.57 g/mol. Its IUPAC name is 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
PubChem CID170737948
Molecular FormulaC41H42ClN9O3S4
Molecular Weight872.57 g/mol
Exact Mass871.20
IUPAC Name2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cccnc3)nc(C3CC3)c2c1N.Nc1c(SC2CCC2)sc2nc(-c3cnc(NCCO)nc3)cc(-c3cccc(Cl)c3)c12
InChIInChI=1S/C23H22ClN5OS2.C18H20N4O2S2/c24-15-4-1-3-13(9-15)17-10-18(14-11-27-23(28-12-14)26-7-8-30)29-21-19(17)20(25)22(32-21)31-16-5-2-6-16;1-24-8-3-9-26(23)18-14(19)13-15(11-5-6-11)21-16(22-17(13)25-18)12-4-2-7-20-10-12/h1,3-4,9-12,16,30H,2,5-8,25H2,(H,26,27,28);2,4,7,10-11H,3,5-6,8-9,19H2,1H3
InChIKeyGRHXLNXIXFWPPP-UHFFFAOYSA-N
XLogP9.06
TPSA187.94 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.57
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-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 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (CID 170737948) is 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is COCCCS(=O)c1sc2nc(-c3cccnc3)nc(C3CC3)c2c1N.Nc1c(SC2CCC2)sc2nc(-c3cnc(NCCO)nc3)cc(-c3cccc(Cl)c3)c12.
What is the InChIKey of 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The InChIKey is GRHXLNXIXFWPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS2.C18H20N4O2S2/c24-15-4-1-3-13(9-15)17-10-18(14-11-27-23(28-12-14)26-7-8-30)29-21-19(17)20(25)22(32-21)31-16-5-2-6-16;1-24-8-3-9-26(23)18-14(19)13-15(11-5-6-11)21-16(22-17(13)25-18)12-4-2-7-20-10-12/h1,3-4,9-12,16,30H,2,5-8,25H2,(H,26,27,28);2,4,7,10-11H,3,5-6,8-9,19H2,1H3.
What are the key properties of 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 872.57 g/mol, XLogP of 9.06, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-amino-4-(3-chlorophenyl)-2-cyclobutylsulfanylthieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol;4-cyclopropyl-6-(3-methoxypropylsulfinyl)-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 170737948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).