[4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol

C21H20N4O2S — CID 59278050

IUPAC[4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol
SMILESCCOc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C)c3)nc2s1
InChIInChI=1S/C21H20N4O2S/c1-3-27-20-14(8-5-9-23-20)17(26)16-11-15-18(22)24-19(25-21(15)28-16)13-7-4-6-12(2)10-13/h4-11,17,26H,3H2,1-2H3,(H2,22,24,25)
InChIKeyGRRUHTOEJUWWFT-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.12
Rot. Bonds5

About [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol

[4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol (PubChem CID 59278050) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol.

Molecular Properties

Compound Name[4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol
PubChem CID59278050
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name[4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol
SMILESCCOc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C)c3)nc2s1
InChIInChI=1S/C21H20N4O2S/c1-3-27-20-14(8-5-9-23-20)17(26)16-11-15-18(22)24-19(25-21(15)28-16)13-7-4-6-12(2)10-13/h4-11,17,26H,3H2,1-2H3,(H2,22,24,25)
InChIKeyGRRUHTOEJUWWFT-UHFFFAOYSA-N
XLogP4.12
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol?
The IUPAC name of [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol (CID 59278050) is [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol.
What is the SMILES notation for [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol?
The canonical SMILES for [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol is CCOc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C)c3)nc2s1.
What is the InChIKey of [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol?
The InChIKey is GRRUHTOEJUWWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-3-27-20-14(8-5-9-23-20)17(26)16-11-15-18(22)24-19(25-21(15)28-16)13-7-4-6-12(2)10-13/h4-11,17,26H,3H2,1-2H3,(H2,22,24,25).
What are the key properties of [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol?
[4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol has a molecular weight of 392.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(3-methylphenyl)thieno[2,3-d]pyrimidin-6-yl]-(2-ethoxy-3-pyridinyl)methanol is sourced from PubChem (CID 59278050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).