2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol

C17H15N5OS — CID 100628960

IUPAC2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol
SMILESCc1ccc2c(CSc3ncnc4c3cnn4C)ccc(O)c2n1
InChIInChI=1S/C17H15N5OS/c1-10-3-5-12-11(4-6-14(23)15(12)21-10)8-24-17-13-7-20-22(2)16(13)18-9-19-17/h3-7,9,23H,8H2,1-2H3
InChIKeySJSNEISRYVXBSR-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.22
Rot. Bonds3

About 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol

2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol (PubChem CID 100628960) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol
PubChem CID100628960
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol
SMILESCc1ccc2c(CSc3ncnc4c3cnn4C)ccc(O)c2n1
InChIInChI=1S/C17H15N5OS/c1-10-3-5-12-11(4-6-14(23)15(12)21-10)8-24-17-13-7-20-22(2)16(13)18-9-19-17/h3-7,9,23H,8H2,1-2H3
InChIKeySJSNEISRYVXBSR-UHFFFAOYSA-N
XLogP3.22
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol?
The IUPAC name of 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol (CID 100628960) is 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol.
What is the SMILES notation for 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol?
The canonical SMILES for 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol is Cc1ccc2c(CSc3ncnc4c3cnn4C)ccc(O)c2n1.
What is the InChIKey of 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol?
The InChIKey is SJSNEISRYVXBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-10-3-5-12-11(4-6-14(23)15(12)21-10)8-24-17-13-7-20-22(2)16(13)18-9-19-17/h3-7,9,23H,8H2,1-2H3.
What are the key properties of 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol?
2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol has a molecular weight of 337.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinolin-8-ol is sourced from PubChem (CID 100628960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).