2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol

C11H17N5OS — CID 113373968

IUPAC2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol
SMILESCNc1nc(CSC(C)CO)nc2c1cnn2C
InChIInChI=1S/C11H17N5OS/c1-7(5-17)18-6-9-14-10(12-2)8-4-13-16(3)11(8)15-9/h4,7,17H,5-6H2,1-3H3,(H,12,14,15)
InChIKeyXKDNXVGKNUNFOL-UHFFFAOYSA-N
MW267.36 g/mol
LogP1.02
Rot. Bonds5

About 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol

2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol (PubChem CID 113373968) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol
PubChem CID113373968
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol
SMILESCNc1nc(CSC(C)CO)nc2c1cnn2C
InChIInChI=1S/C11H17N5OS/c1-7(5-17)18-6-9-14-10(12-2)8-4-13-16(3)11(8)15-9/h4,7,17H,5-6H2,1-3H3,(H,12,14,15)
InChIKeyXKDNXVGKNUNFOL-UHFFFAOYSA-N
XLogP1.02
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol?
The IUPAC name of 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol (CID 113373968) is 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol is CNc1nc(CSC(C)CO)nc2c1cnn2C.
What is the InChIKey of 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol?
The InChIKey is XKDNXVGKNUNFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-7(5-17)18-6-9-14-10(12-2)8-4-13-16(3)11(8)15-9/h4,7,17H,5-6H2,1-3H3,(H,12,14,15).
What are the key properties of 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol?
2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol has a molecular weight of 267.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 113373968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).