N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C22H16N6OS — CID 20597729

IUPACN-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1cccc2cnccc12)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C22H16N6OS/c29-21(27-19-6-2-5-16-10-23-8-7-17(16)19)15-4-1-3-14(9-15)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)
InChIKeyQAOAOQWGKSOHMI-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.45
Rot. Bonds5

About N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 20597729) has the molecular formula C22H16N6OS and a molecular weight of 412.48 g/mol. Its IUPAC name is N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID20597729
Molecular FormulaC22H16N6OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC NameN-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESO=C(Nc1cccc2cnccc12)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C22H16N6OS/c29-21(27-19-6-2-5-16-10-23-8-7-17(16)19)15-4-1-3-14(9-15)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)
InChIKeyQAOAOQWGKSOHMI-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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Related Compounds

3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
CID 10223398
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 20597669
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
N-(4-propylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597722
6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
CID 20597525
1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
CID 20597204
4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 20597468
(2R)-2-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 59101461
N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597658
3-piperidin-1-yl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]propanamide
CID 20597334
2,3-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597246

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 20597729) is N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is O=C(Nc1cccc2cnccc12)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is QAOAOQWGKSOHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6OS/c29-21(27-19-6-2-5-16-10-23-8-7-17(16)19)15-4-1-3-14(9-15)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 N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide 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 N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20597729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).