1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C26H26N8OS — CID 24986953

IUPAC1-(6-phenylthieno[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-c1ncnc2cc(-c3ccccc3)sc12
InChIInChI=1S/C26H26N8OS/c27-25-31-26(30-19-8-10-20(11-9-19)35-15-14-33-12-4-5-13-33)32-34(25)24-23-21(28-17-29-24)16-22(36-23)18-6-2-1-3-7-18/h1-3,6-11,16-17H,4-5,12-15H2,(H3,27,30,31,32)
InChIKeyXHNHCLQVJZOKLJ-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.74
Rot. Bonds8

About 1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24986953) has the molecular formula C26H26N8OS and a molecular weight of 498.62 g/mol. Its IUPAC name is 1-(6-phenylthieno[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-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24986953
Molecular FormulaC26H26N8OS
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC Name1-(6-phenylthieno[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-c1ncnc2cc(-c3ccccc3)sc12
InChIInChI=1S/C26H26N8OS/c27-25-31-26(30-19-8-10-20(11-9-19)35-15-14-33-12-4-5-13-33)32-34(25)24-23-21(28-17-29-24)16-22(36-23)18-6-2-1-3-7-18/h1-3,6-11,16-17H,4-5,12-15H2,(H3,27,30,31,32)
InChIKeyXHNHCLQVJZOKLJ-UHFFFAOYSA-N
XLogP4.74
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(6-phenylthieno[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-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24986953) is 1-(6-phenylthieno[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-(6-phenylthieno[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-(6-phenylthieno[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-c1ncnc2cc(-c3ccccc3)sc12.
What is the InChIKey of 1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is XHNHCLQVJZOKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8OS/c27-25-31-26(30-19-8-10-20(11-9-19)35-15-14-33-12-4-5-13-33)32-34(25)24-23-21(28-17-29-24)16-22(36-23)18-6-2-1-3-7-18/h1-3,6-11,16-17H,4-5,12-15H2,(H3,27,30,31,32).
What are the key properties of 1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(6-phenylthieno[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 498.62 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenylthieno[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 24986953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).