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

C20H15N5O2S — CID 45274732

IUPAC3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCOc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C20H15N5O2S/c1-27-19-13(6-3-7-23-19)16(26)15-9-14-17(22)24-18(25-20(14)28-15)12-5-2-4-11(8-12)10-21/h2-9,16,26H,1H3,(H2,22,24,25)
InChIKeyZQASAIRZLNRKQG-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.30
Rot. Bonds4

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

3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45274732) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45274732
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCOc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C20H15N5O2S/c1-27-19-13(6-3-7-23-19)16(26)15-9-14-17(22)24-18(25-20(14)28-15)12-5-2-4-11(8-12)10-21/h2-9,16,26H,1H3,(H2,22,24,25)
InChIKeyZQASAIRZLNRKQG-UHFFFAOYSA-N
XLogP3.30
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.30
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-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45274732) is 3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is COc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1.
What is the InChIKey of 3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is ZQASAIRZLNRKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c1-27-19-13(6-3-7-23-19)16(26)15-9-14-17(22)24-18(25-20(14)28-15)12-5-2-4-11(8-12)10-21/h2-9,16,26H,1H3,(H2,22,24,25).
What are the key properties of 3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 389.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[hydroxy-(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45274732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).