3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide

C22H16N6OS — CID 10223398

IUPAC3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
SMILESO=C(Nc1ccc2ncccc2c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C22H16N6OS/c29-21(27-17-6-7-19-15(10-17)5-2-8-23-19)16-4-1-3-14(9-16)12-30-22-18-11-26-28-20(18)24-13-25-22/h1-11,13H,12H2,(H,27,29)(H,24,25,26,28)
InChIKeyDVDHBLKETLCULU-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.45
Rot. Bonds5

About 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide

3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide (PubChem CID 10223398) has the molecular formula C22H16N6OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide.

Molecular Properties

Compound Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
PubChem CID10223398
Molecular FormulaC22H16N6OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
SMILESO=C(Nc1ccc2ncccc2c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C22H16N6OS/c29-21(27-17-6-7-19-15(10-17)5-2-8-23-19)16-4-1-3-14(9-16)12-30-22-18-11-26-28-20(18)24-13-25-22/h1-11,13H,12H2,(H,27,29)(H,24,25,26,28)
InChIKeyDVDHBLKETLCULU-UHFFFAOYSA-N
XLogP4.45
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide?
The IUPAC name of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide (CID 10223398) is 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide.
What is the SMILES notation for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide?
The canonical SMILES for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide is O=C(Nc1ccc2ncccc2c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide?
The InChIKey is DVDHBLKETLCULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6OS/c29-21(27-17-6-7-19-15(10-17)5-2-8-23-19)16-4-1-3-14(9-16)12-30-22-18-11-26-28-20(18)24-13-25-22/h1-11,13H,12H2,(H,27,29)(H,24,25,26,28).
What are the key properties of 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide?
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide has a molecular weight of 412.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide is sourced from PubChem (CID 10223398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).