2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol

C24H25N5O4S — CID 67381861

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCc1cccc(CNc2nc(N(CCO)CCO)nc3scc(-c4ccc5c(c4)OCO5)c23)n1
InChIInChI=1S/C24H25N5O4S/c1-15-3-2-4-17(26-15)12-25-22-21-18(16-5-6-19-20(11-16)33-14-32-19)13-34-23(21)28-24(27-22)29(7-9-30)8-10-31/h2-6,11,13,30-31H,7-10,12,14H2,1H3,(H,25,27,28)
InChIKeyGDRVYSFHDLCYJC-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.19
Rot. Bonds9

About 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol

2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 67381861) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID67381861
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCc1cccc(CNc2nc(N(CCO)CCO)nc3scc(-c4ccc5c(c4)OCO5)c23)n1
InChIInChI=1S/C24H25N5O4S/c1-15-3-2-4-17(26-15)12-25-22-21-18(16-5-6-19-20(11-16)33-14-32-19)13-34-23(21)28-24(27-22)29(7-9-30)8-10-31/h2-6,11,13,30-31H,7-10,12,14H2,1H3,(H,25,27,28)
InChIKeyGDRVYSFHDLCYJC-UHFFFAOYSA-N
XLogP3.19
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 67381861) is 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol is Cc1cccc(CNc2nc(N(CCO)CCO)nc3scc(-c4ccc5c(c4)OCO5)c23)n1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is GDRVYSFHDLCYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-15-3-2-4-17(26-15)12-25-22-21-18(16-5-6-19-20(11-16)33-14-32-19)13-34-23(21)28-24(27-22)29(7-9-30)8-10-31/h2-6,11,13,30-31H,7-10,12,14H2,1H3,(H,25,27,28).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 479.56 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 67381861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).