2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol

C23H23N5O4S — CID 67382162

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(NCc2ccccn2)c2c(-c3ccc4c(c3)OCO4)csc2n1
InChIInChI=1S/C23H23N5O4S/c29-9-7-28(8-10-30)23-26-21(25-12-16-3-1-2-6-24-16)20-17(13-33-22(20)27-23)15-4-5-18-19(11-15)32-14-31-18/h1-6,11,13,29-30H,7-10,12,14H2,(H,25,26,27)
InChIKeyPDVKJFSEFRBUIW-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.89
Rot. Bonds9

About 2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol

2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 67382162) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID67382162
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)c1nc(NCc2ccccn2)c2c(-c3ccc4c(c3)OCO4)csc2n1
InChIInChI=1S/C23H23N5O4S/c29-9-7-28(8-10-30)23-26-21(25-12-16-3-1-2-6-24-16)20-17(13-33-22(20)27-23)15-4-5-18-19(11-15)32-14-31-18/h1-6,11,13,29-30H,7-10,12,14H2,(H,25,26,27)
InChIKeyPDVKJFSEFRBUIW-UHFFFAOYSA-N
XLogP2.89
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
CID 67381907
2-chloro-5-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 87519051
5-phenyl-N-(pyridin-2-ylmethyl)-2-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
CID 68623687
2-methoxy-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 11360029
5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-2-carbonitrile
CID 67382151
2-[2-(dimethylamino)ethoxy]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 68622417
5-phenyl-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9280016
N-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106537357
5-(3,4-difluorophenyl)-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 68621492
2-N-(2-methoxyethyl)-5-phenyl-4-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 67382340
2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-5-phenyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 146424626

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 67382162) is 2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)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-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)c1nc(NCc2ccccn2)c2c(-c3ccc4c(c3)OCO4)csc2n1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is PDVKJFSEFRBUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c29-9-7-28(8-10-30)23-26-21(25-12-16-3-1-2-6-24-16)20-17(13-33-22(20)27-23)15-4-5-18-19(11-15)32-14-31-18/h1-6,11,13,29-30H,7-10,12,14H2,(H,25,26,27).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 465.54 g/mol, XLogP of 2.89, 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-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 67382162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).