3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol

C12H19N5O2S — CID 79670267

IUPAC3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol
SMILESCCNc1nc(CSCC(O)CO)nc2c1cnn2C
InChIInChI=1S/C12H19N5O2S/c1-3-13-11-9-4-14-17(2)12(9)16-10(15-11)7-20-6-8(19)5-18/h4,8,18-19H,3,5-7H2,1-2H3,(H,13,15,16)
InChIKeyWIHAFJIQGGARCB-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.38
Rot. Bonds7

About 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol

3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol (PubChem CID 79670267) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol
PubChem CID79670267
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol
SMILESCCNc1nc(CSCC(O)CO)nc2c1cnn2C
InChIInChI=1S/C12H19N5O2S/c1-3-13-11-9-4-14-17(2)12(9)16-10(15-11)7-20-6-8(19)5-18/h4,8,18-19H,3,5-7H2,1-2H3,(H,13,15,16)
InChIKeyWIHAFJIQGGARCB-UHFFFAOYSA-N
XLogP0.38
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol (CID 79670267) is 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol is CCNc1nc(CSCC(O)CO)nc2c1cnn2C.
What is the InChIKey of 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol?
The InChIKey is WIHAFJIQGGARCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-3-13-11-9-4-14-17(2)12(9)16-10(15-11)7-20-6-8(19)5-18/h4,8,18-19H,3,5-7H2,1-2H3,(H,13,15,16).
What are the key properties of 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol?
3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol has a molecular weight of 297.38 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79670267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).