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

C21H17N5OS — CID 45274843

IUPAC3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCCOc1ncccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C21H17N5OS/c1-2-27-20-15(7-4-8-24-20)10-16-11-17-18(23)25-19(26-21(17)28-16)14-6-3-5-13(9-14)12-22/h3-9,11H,2,10H2,1H3,(H2,23,25,26)
InChIKeyQQOAIRXHCHHNDH-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.20
Rot. Bonds5

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

3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45274843) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45274843
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCCOc1ncccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C21H17N5OS/c1-2-27-20-15(7-4-8-24-20)10-16-11-17-18(23)25-19(26-21(17)28-16)14-6-3-5-13(9-14)12-22/h3-9,11H,2,10H2,1H3,(H2,23,25,26)
InChIKeyQQOAIRXHCHHNDH-UHFFFAOYSA-N
XLogP4.20
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45274843) is 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is CCOc1ncccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1.
What is the InChIKey of 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is QQOAIRXHCHHNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c1-2-27-20-15(7-4-8-24-20)10-16-11-17-18(23)25-19(26-21(17)28-16)14-6-3-5-13(9-14)12-22/h3-9,11H,2,10H2,1H3,(H2,23,25,26).
What are the key properties of 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 387.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45274843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).