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

C22H19N5OS — CID 45274953

IUPAC3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCC(C)Oc1ncccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C22H19N5OS/c1-13(2)28-21-16(7-4-8-25-21)10-17-11-18-19(24)26-20(27-22(18)29-17)15-6-3-5-14(9-15)12-23/h3-9,11,13H,10H2,1-2H3,(H2,24,26,27)
InChIKeyZHFSWFJPEYITGD-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.59
Rot. Bonds5

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

3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45274953) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45274953
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCC(C)Oc1ncccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C22H19N5OS/c1-13(2)28-21-16(7-4-8-25-21)10-17-11-18-19(24)26-20(27-22(18)29-17)15-6-3-5-14(9-15)12-23/h3-9,11,13H,10H2,1-2H3,(H2,24,26,27)
InChIKeyZHFSWFJPEYITGD-UHFFFAOYSA-N
XLogP4.59
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.59
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-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45274953) is 3-[4-amino-6-[(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-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is CC(C)Oc1ncccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1.
What is the InChIKey of 3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is ZHFSWFJPEYITGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-13(2)28-21-16(7-4-8-25-21)10-17-11-18-19(24)26-20(27-22(18)29-17)15-6-3-5-14(9-15)12-23/h3-9,11,13H,10H2,1-2H3,(H2,24,26,27).
What are the key properties of 3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[(2-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 401.50 g/mol, XLogP of 4.59, 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-propan-2-yloxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45274953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).