3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C20H21N5OS — CID 45279361

IUPAC3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESC[C@@H]1CN(Cc2cc3c(N)nc(-c4cccc(C#N)c4)nc3s2)C[C@H](C)O1
InChIInChI=1S/C20H21N5OS/c1-12-9-25(10-13(2)26-12)11-16-7-17-18(22)23-19(24-20(17)27-16)15-5-3-4-14(6-15)8-21/h3-7,12-13H,9-11H2,1-2H3,(H2,22,23,24)/t12-,13+
InChIKeyGNNIDQWFVPVSBY-BETUJISGSA-N
MW379.49 g/mol
LogP3.42
Rot. Bonds3

About 3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45279361) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45279361
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESC[C@@H]1CN(Cc2cc3c(N)nc(-c4cccc(C#N)c4)nc3s2)C[C@H](C)O1
InChIInChI=1S/C20H21N5OS/c1-12-9-25(10-13(2)26-12)11-16-7-17-18(22)23-19(24-20(17)27-16)15-5-3-4-14(6-15)8-21/h3-7,12-13H,9-11H2,1-2H3,(H2,22,23,24)/t12-,13+
InChIKeyGNNIDQWFVPVSBY-BETUJISGSA-N
XLogP3.42
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.42
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-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45279361) is 3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is C[C@@H]1CN(Cc2cc3c(N)nc(-c4cccc(C#N)c4)nc3s2)C[C@H](C)O1.
What is the InChIKey of 3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is GNNIDQWFVPVSBY-BETUJISGSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12-9-25(10-13(2)26-12)11-16-7-17-18(22)23-19(24-20(17)27-16)15-5-3-4-14(6-15)8-21/h3-7,12-13H,9-11H2,1-2H3,(H2,22,23,24)/t12-,13+.
What are the key properties of 3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 379.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45279361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).