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

C22H19N5O2S — CID 45274956

IUPAC3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCC(C)Oc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C22H19N5O2S/c1-12(2)29-21-15(7-4-8-25-21)18(28)17-10-16-19(24)26-20(27-22(16)30-17)14-6-3-5-13(9-14)11-23/h3-10,12,18,28H,1-2H3,(H2,24,26,27)
InChIKeyOVXGHVZIKXRMTR-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.08
Rot. Bonds5

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

3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45274956) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45274956
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCC(C)Oc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C22H19N5O2S/c1-12(2)29-21-15(7-4-8-25-21)18(28)17-10-16-19(24)26-20(27-22(16)30-17)14-6-3-5-13(9-14)11-23/h3-10,12,18,28H,1-2H3,(H2,24,26,27)
InChIKeyOVXGHVZIKXRMTR-UHFFFAOYSA-N
XLogP4.08
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.08
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-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45274956) is 3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is CC(C)Oc1ncccc1C(O)c1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1.
What is the InChIKey of 3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is OVXGHVZIKXRMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-12(2)29-21-15(7-4-8-25-21)18(28)17-10-16-19(24)26-20(27-22(16)30-17)14-6-3-5-13(9-14)11-23/h3-10,12,18,28H,1-2H3,(H2,24,26,27).
What are the key properties of 3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 417.49 g/mol, XLogP of 4.08, 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-[hydroxy-(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45274956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).