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

C20H15N5OS — CID 45274733

IUPAC3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCOc1ncccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C20H15N5OS/c1-26-19-14(6-3-7-23-19)9-15-10-16-17(22)24-18(25-20(16)27-15)13-5-2-4-12(8-13)11-21/h2-8,10H,9H2,1H3,(H2,22,24,25)
InChIKeyLLKDDAYNIBVRPJ-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.81
Rot. Bonds4

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

3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45274733) has the molecular formula C20H15N5OS and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45274733
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC Name3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCOc1ncccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
InChIInChI=1S/C20H15N5OS/c1-26-19-14(6-3-7-23-19)9-15-10-16-17(22)24-18(25-20(16)27-15)13-5-2-4-12(8-13)11-21/h2-8,10H,9H2,1H3,(H2,22,24,25)
InChIKeyLLKDDAYNIBVRPJ-UHFFFAOYSA-N
XLogP3.81
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.81
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-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45274733) is 3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is COc1ncccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1.
What is the InChIKey of 3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is LLKDDAYNIBVRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS/c1-26-19-14(6-3-7-23-19)9-15-10-16-17(22)24-18(25-20(16)27-15)13-5-2-4-12(8-13)11-21/h2-8,10H,9H2,1H3,(H2,22,24,25).
What are the key properties of 3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[(2-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 373.44 g/mol, XLogP of 3.81, 4 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-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45274733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).