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

C20H21ClN8OS — CID 24988026

IUPAC1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccsc12
InChIInChI=1S/C20H21ClN8OS/c21-18-24-15-7-12-31-16(15)17(25-18)29-19(22)26-20(27-29)23-13-3-5-14(6-4-13)30-11-10-28-8-1-2-9-28/h3-7,12H,1-2,8-11H2,(H3,22,23,26,27)
InChIKeyAZLLTKGLSJOZPY-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.73
Rot. Bonds7

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

1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24988026) has the molecular formula C20H21ClN8OS and a molecular weight of 456.96 g/mol. Its IUPAC name is 1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24988026
Molecular FormulaC20H21ClN8OS
Molecular Weight456.96 g/mol
Exact Mass456.12
IUPAC Name1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccsc12
InChIInChI=1S/C20H21ClN8OS/c21-18-24-15-7-12-31-16(15)17(25-18)29-19(22)26-20(27-29)23-13-3-5-14(6-4-13)30-11-10-28-8-1-2-9-28/h3-7,12H,1-2,8-11H2,(H3,22,23,26,27)
InChIKeyAZLLTKGLSJOZPY-UHFFFAOYSA-N
XLogP3.73
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24988026) is 1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccsc12.
What is the InChIKey of 1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is AZLLTKGLSJOZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8OS/c21-18-24-15-7-12-31-16(15)17(25-18)29-19(22)26-20(27-29)23-13-3-5-14(6-4-13)30-11-10-28-8-1-2-9-28/h3-7,12H,1-2,8-11H2,(H3,22,23,26,27).
What are the key properties of 1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 456.96 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24988026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).