1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C12H18N6S — CID 63221217

IUPAC1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(N)nc(CN3CCCSCC3)nc21
InChIInChI=1S/C12H18N6S/c1-17-12-9(7-14-17)11(13)15-10(16-12)8-18-3-2-5-19-6-4-18/h7H,2-6,8H2,1H3,(H2,13,15,16)
InChIKeyGGRXOTNAOKBBFS-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.88
Rot. Bonds2

About 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 63221217) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID63221217
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC Name1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(N)nc(CN3CCCSCC3)nc21
InChIInChI=1S/C12H18N6S/c1-17-12-9(7-14-17)11(13)15-10(16-12)8-18-3-2-5-19-6-4-18/h7H,2-6,8H2,1H3,(H2,13,15,16)
InChIKeyGGRXOTNAOKBBFS-UHFFFAOYSA-N
XLogP0.88
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-chloro-1-methylpyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine
CID 63220595
[1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]piperidin-4-yl]methanol
CID 63220738
1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-3-methylpiperidin-4-ol
CID 114681779
1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-4-methylpiperazine-2,3-dione
CID 63220958
4-chloro-1-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrazolo[5,4-d]pyrimidine
CID 63220594
N-ethyl-1-methyl-6-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63220563
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-1-methylimidazolidine-2,4-dione
CID 63221411
N,1-dimethyl-6-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 63220746
1-methyl-6-[(4-methylpyrazol-1-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 63220955
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-4-methyl-1,3-thiazol-2-one
CID 63221500
methyl 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylate
CID 63220623
6-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 83221923

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 63221217) is 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(N)nc(CN3CCCSCC3)nc21.
What is the InChIKey of 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GGRXOTNAOKBBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-17-12-9(7-14-17)11(13)15-10(16-12)8-18-3-2-5-19-6-4-18/h7H,2-6,8H2,1H3,(H2,13,15,16).
What are the key properties of 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 278.38 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(1,4-thiazepan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 63221217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).