4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine

C12H17N5S — CID 133395111

IUPAC4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
SMILESCSC1CCCCN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C12H17N5S/c1-18-9-4-2-3-5-17(7-9)12-10-6-15-16-11(10)13-8-14-12/h6,8-9H,2-5,7H2,1H3,(H,13,14,15,16)
InChIKeyHVWKYDOKAQUDQJ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.07
Rot. Bonds2

About 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine

4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine (PubChem CID 133395111) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
PubChem CID133395111
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
SMILESCSC1CCCCN(c2ncnc3[nH]ncc23)C1
InChIInChI=1S/C12H17N5S/c1-18-9-4-2-3-5-17(7-9)12-10-6-15-16-11(10)13-8-14-12/h6,8-9H,2-5,7H2,1H3,(H,13,14,15,16)
InChIKeyHVWKYDOKAQUDQJ-UHFFFAOYSA-N
XLogP2.07
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azetidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 131087765
4-(3-methylsulfanylazepan-1-yl)quinazoline
CID 133394964
3-methyl-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
CID 178107069
4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 71862723
6-methyl-4-(3-methylsulfanylazepan-1-yl)quinazoline
CID 133395119
(3S)-N-(cyclopropylmethyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 97076436
4-(4-methyl-1,4-diazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 16627028
4-(2-methylazetidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 178104944
1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 84818655
(3R,4R)-3-(hydroxymethyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-ol
CID 134711259
4-[3-[(5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 138037275
4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 138511220

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine (CID 133395111) is 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine is CSC1CCCCN(c2ncnc3[nH]ncc23)C1.
What is the InChIKey of 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is HVWKYDOKAQUDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-18-9-4-2-3-5-17(7-9)12-10-6-15-16-11(10)13-8-14-12/h6,8-9H,2-5,7H2,1H3,(H,13,14,15,16).
What are the key properties of 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine?
4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 263.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylazepan-1-yl)-1H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 133395111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).