3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

C20H22N8OS — CID 24986955

IUPAC3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccsc12
InChIInChI=1S/C20H22N8OS/c21-19-25-20(26-28(19)18-17-16(7-12-30-17)22-13-23-18)24-14-3-5-15(6-4-14)29-11-10-27-8-1-2-9-27/h3-7,12-13H,1-2,8-11H2,(H3,21,24,25,26)
InChIKeyMLBKEAUOMGLGJC-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.07
Rot. Bonds7

About 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 24986955) has the molecular formula C20H22N8OS and a molecular weight of 422.52 g/mol. Its IUPAC name is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
PubChem CID24986955
Molecular FormulaC20H22N8OS
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC Name3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccsc12
InChIInChI=1S/C20H22N8OS/c21-19-25-20(26-28(19)18-17-16(7-12-30-17)22-13-23-18)24-14-3-5-15(6-4-14)29-11-10-27-8-1-2-9-27/h3-7,12-13H,1-2,8-11H2,(H3,21,24,25,26)
InChIKeyMLBKEAUOMGLGJC-UHFFFAOYSA-N
XLogP3.07
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 24986955) is 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2ccsc12.
What is the InChIKey of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is MLBKEAUOMGLGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8OS/c21-19-25-20(26-28(19)18-17-16(7-12-30-17)22-13-23-18)24-14-3-5-15(6-4-14)29-11-10-27-8-1-2-9-27/h3-7,12-13H,1-2,8-11H2,(H3,21,24,25,26).
What are the key properties of 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 422.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24986955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).