3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

C25H29N9S — CID 69272308

IUPAC3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccsc12
InChIInChI=1S/C25H29N9S/c26-24-30-25(31-34(24)23-22-20(7-12-35-22)27-15-28-23)29-18-3-5-19(6-4-18)32-8-10-33(11-9-32)21-14-16-1-2-17(21)13-16/h3-7,12,15-17,21H,1-2,8-11,13-14H2,(H3,26,29,30,31)
InChIKeyOSKJGTWPQZJJBI-UHFFFAOYSA-N
MW487.64 g/mol
LogP3.91
Rot. Bonds5

About 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 69272308) has the molecular formula C25H29N9S and a molecular weight of 487.64 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
PubChem CID69272308
Molecular FormulaC25H29N9S
Molecular Weight487.64 g/mol
Exact Mass487.23
IUPAC Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccsc12
InChIInChI=1S/C25H29N9S/c26-24-30-25(31-34(24)23-22-20(7-12-35-22)27-15-28-23)29-18-3-5-19(6-4-18)32-8-10-33(11-9-32)21-14-16-1-2-17(21)13-16/h3-7,12,15-17,21H,1-2,8-11,13-14H2,(H3,26,29,30,31)
InChIKeyOSKJGTWPQZJJBI-UHFFFAOYSA-N
XLogP3.91
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 69272308) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]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-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2ccsc12.
What is the InChIKey of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is OSKJGTWPQZJJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9S/c26-24-30-25(31-34(24)23-22-20(7-12-35-22)27-15-28-23)29-18-3-5-19(6-4-18)32-8-10-33(11-9-32)21-14-16-1-2-17(21)13-16/h3-7,12,15-17,21H,1-2,8-11,13-14H2,(H3,26,29,30,31).
What are the key properties of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 487.64 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-thieno[3,2-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 69272308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).