3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C18H17N5OS — CID 45278700

IUPAC3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)c1
InChIInChI=1S/C18H17N5OS/c19-10-12-2-1-3-13(8-12)17-21-16(20)15-9-14(25-18(15)22-17)11-23-4-6-24-7-5-23/h1-3,8-9H,4-7,11H2,(H2,20,21,22)
InChIKeyLYQJNASPQIZIPN-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.64
Rot. Bonds3

About 3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 45278700) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID45278700
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)c1
InChIInChI=1S/C18H17N5OS/c19-10-12-2-1-3-13(8-12)17-21-16(20)15-9-14(25-18(15)22-17)11-23-4-6-24-7-5-23/h1-3,8-9H,4-7,11H2,(H2,20,21,22)
InChIKeyLYQJNASPQIZIPN-UHFFFAOYSA-N
XLogP2.64
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.64
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-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 45278700) is 3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)c1.
What is the InChIKey of 3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is LYQJNASPQIZIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c19-10-12-2-1-3-13(8-12)17-21-16(20)15-9-14(25-18(15)22-17)11-23-4-6-24-7-5-23/h1-3,8-9H,4-7,11H2,(H2,20,21,22).
What are the key properties of 3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile?
3-[4-amino-6-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 351.44 g/mol, XLogP of 2.64, 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-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 45278700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).