2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol

C42H38N8O3S2 — CID 146424642

IUPAC2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCc1sc2nc(-c3ccccn3)nc(NCCCOc3cccc(-c4nc(NCCOCCO)c5c(-c6ccccc6)csc5n4)n3)c2c1-c1ccccc1
InChIInChI=1S/C42H38N8O3S2/c1-27-34(29-14-6-3-7-15-29)36-40(47-37(50-42(36)55-27)31-16-8-9-19-43-31)44-20-11-23-53-33-18-10-17-32(46-33)38-48-39(45-21-24-52-25-22-51)35-30(26-54-41(35)49-38)28-12-4-2-5-13-28/h2-10,12-19,26,51H,11,20-25H2,1H3,(H,44,47,50)(H,45,48,49)
InChIKeyMZPCPHMPEAOVKJ-UHFFFAOYSA-N
MW766.95 g/mol
LogP8.76
Rot. Bonds16

About 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol

2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol (PubChem CID 146424642) has the molecular formula C42H38N8O3S2 and a molecular weight of 766.95 g/mol. Its IUPAC name is 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
PubChem CID146424642
Molecular FormulaC42H38N8O3S2
Molecular Weight766.95 g/mol
Exact Mass766.25
IUPAC Name2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCc1sc2nc(-c3ccccn3)nc(NCCCOc3cccc(-c4nc(NCCOCCO)c5c(-c6ccccc6)csc5n4)n3)c2c1-c1ccccc1
InChIInChI=1S/C42H38N8O3S2/c1-27-34(29-14-6-3-7-15-29)36-40(47-37(50-42(36)55-27)31-16-8-9-19-43-31)44-20-11-23-53-33-18-10-17-32(46-33)38-48-39(45-21-24-52-25-22-51)35-30(26-54-41(35)49-38)28-12-4-2-5-13-28/h2-10,12-19,26,51H,11,20-25H2,1H3,(H,44,47,50)(H,45,48,49)
InChIKeyMZPCPHMPEAOVKJ-UHFFFAOYSA-N
XLogP8.76
TPSA140.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol (CID 146424642) is 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol is Cc1sc2nc(-c3ccccn3)nc(NCCCOc3cccc(-c4nc(NCCOCCO)c5c(-c6ccccc6)csc5n4)n3)c2c1-c1ccccc1.
What is the InChIKey of 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The InChIKey is MZPCPHMPEAOVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N8O3S2/c1-27-34(29-14-6-3-7-15-29)36-40(47-37(50-42(36)55-27)31-16-8-9-19-43-31)44-20-11-23-53-33-18-10-17-32(46-33)38-48-39(45-21-24-52-25-22-51)35-30(26-54-41(35)49-38)28-12-4-2-5-13-28/h2-10,12-19,26,51H,11,20-25H2,1H3,(H,44,47,50)(H,45,48,49).
What are the key properties of 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol has a molecular weight of 766.95 g/mol, XLogP of 8.76, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[6-[3-[(6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]-2-pyridinyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 146424642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).