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

C21H17N5O2S — CID 45274842

IUPAC3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCCOc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C21H17N5O2S/c1-2-28-20-14(7-4-8-24-20)17(27)16-10-15-18(23)25-19(26-21(15)29-16)13-6-3-5-12(9-13)11-22/h3-10,17,27H,2H2,1H3,(H2,23,25,26)
InChIKeyDWLBPLQYKNAZGE-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.69
Rot. Bonds5

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

3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45274842) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45274842
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCCOc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C21H17N5O2S/c1-2-28-20-14(7-4-8-24-20)17(27)16-10-15-18(23)25-19(26-21(15)29-16)13-6-3-5-12(9-13)11-22/h3-10,17,27H,2H2,1H3,(H2,23,25,26)
InChIKeyDWLBPLQYKNAZGE-UHFFFAOYSA-N
XLogP3.69
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45274842) is 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is CCOc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1.
What is the InChIKey of 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is DWLBPLQYKNAZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-2-28-20-14(7-4-8-24-20)17(27)16-10-15-18(23)25-19(26-21(15)29-16)13-6-3-5-12(9-13)11-22/h3-10,17,27H,2H2,1H3,(H2,23,25,26).
What are the key properties of 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 403.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[(2-ethoxy-3-pyridinyl)-hydroxymethyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45274842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).