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

C20H15N5OS — CID 45275184

IUPAC3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCOc1ccc(Cc2cc3c(N)nc(-c4cccc(C#N)c4)nc3s2)cn1
InChIInChI=1S/C20H15N5OS/c1-26-17-6-5-13(11-23-17)8-15-9-16-18(22)24-19(25-20(16)27-15)14-4-2-3-12(7-14)10-21/h2-7,9,11H,8H2,1H3,(H2,22,24,25)
InChIKeyJECXOCJDPLFAKM-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.81
Rot. Bonds4

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

3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45275184) has the molecular formula C20H15N5OS and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45275184
Molecular FormulaC20H15N5OS
Molecular Weight373.44 g/mol
Exact Mass373.10
IUPAC Name3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESCOc1ccc(Cc2cc3c(N)nc(-c4cccc(C#N)c4)nc3s2)cn1
InChIInChI=1S/C20H15N5OS/c1-26-17-6-5-13(11-23-17)8-15-9-16-18(22)24-19(25-20(16)27-15)14-4-2-3-12(7-14)10-21/h2-7,9,11H,8H2,1H3,(H2,22,24,25)
InChIKeyJECXOCJDPLFAKM-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-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45275184) is 3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is COc1ccc(Cc2cc3c(N)nc(-c4cccc(C#N)c4)nc3s2)cn1.
What is the InChIKey of 3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is JECXOCJDPLFAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5OS/c1-26-17-6-5-13(11-23-17)8-15-9-16-18(22)24-19(25-20(16)27-15)14-4-2-3-12(7-14)10-21/h2-7,9,11H,8H2,1H3,(H2,22,24,25).
What are the key properties of 3-[4-amino-6-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-[(6-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-[(6-methoxy-3-pyridinyl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45275184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).