5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine

C13H18N8S — CID 56886401

IUPAC5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCCCc1nc(NCCc2nnc(N)s2)c2cnn(C)c2n1
InChIInChI=1S/C13H18N8S/c1-3-4-9-17-11(8-7-16-21(2)12(8)18-9)15-6-5-10-19-20-13(14)22-10/h7H,3-6H2,1-2H3,(H2,14,20)(H,15,17,18)
InChIKeyNVNNSXJPIMAMBO-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.40
Rot. Bonds6

About 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine

5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 56886401) has the molecular formula C13H18N8S and a molecular weight of 318.41 g/mol. Its IUPAC name is 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID56886401
Molecular FormulaC13H18N8S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine
SMILESCCCc1nc(NCCc2nnc(N)s2)c2cnn(C)c2n1
InChIInChI=1S/C13H18N8S/c1-3-4-9-17-11(8-7-16-21(2)12(8)18-9)15-6-5-10-19-20-13(14)22-10/h7H,3-6H2,1-2H3,(H2,14,20)(H,15,17,18)
InChIKeyNVNNSXJPIMAMBO-UHFFFAOYSA-N
XLogP1.40
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine (CID 56886401) is 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine is CCCc1nc(NCCc2nnc(N)s2)c2cnn(C)c2n1.
What is the InChIKey of 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NVNNSXJPIMAMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8S/c1-3-4-9-17-11(8-7-16-21(2)12(8)18-9)15-6-5-10-19-20-13(14)22-10/h7H,3-6H2,1-2H3,(H2,14,20)(H,15,17,18).
What are the key properties of 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine?
5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 318.41 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 56886401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).