N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

C13H17N7S — CID 142715204

IUPACN-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCCCn2ccnc2)c2cnn(C)c2n1
InChIInChI=1S/C13H17N7S/c1-19-12-10(8-16-19)11(17-13(18-12)21-2)15-4-3-6-20-7-5-14-9-20/h5,7-9H,3-4,6H2,1-2H3,(H,15,17,18)
InChIKeyIJBDQLLVXGYLBJ-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.78
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine

N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 142715204) has the molecular formula C13H17N7S and a molecular weight of 303.40 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID142715204
Molecular FormulaC13H17N7S
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1nc(NCCCn2ccnc2)c2cnn(C)c2n1
InChIInChI=1S/C13H17N7S/c1-19-12-10(8-16-19)11(17-13(18-12)21-2)15-4-3-6-20-7-5-14-9-20/h5,7-9H,3-4,6H2,1-2H3,(H,15,17,18)
InChIKeyIJBDQLLVXGYLBJ-UHFFFAOYSA-N
XLogP1.78
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(3-imidazol-1-ylpropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 82460088
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80753527
N-ethyl-6-(imidazol-1-ylmethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63220953
N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 141086103
N-butyl-1-tert-butyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142715263
6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547015
N-(3-imidazol-1-ylpropyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431937
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
3,5-difluoro-6-hydrazinyl-N-(3-imidazol-1-ylpropyl)pyridin-2-amine
CID 114073280
N-(4-imidazol-1-ylbutyl)-3,6-dimethylpyrazin-2-amine
CID 65416898
5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
CID 80753932

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine (CID 142715204) is N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1nc(NCCCn2ccnc2)c2cnn(C)c2n1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IJBDQLLVXGYLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7S/c1-19-12-10(8-16-19)11(17-13(18-12)21-2)15-4-3-6-20-7-5-14-9-20/h5,7-9H,3-4,6H2,1-2H3,(H,15,17,18).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 303.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 142715204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).