N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide

C21H17N5O2S2 — CID 67160869

IUPACN-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCS(=O)c1nccc(CSc2ncccc2C(=O)Nc2cc3ccccc3cn2)n1
InChIInChI=1S/C21H17N5O2S2/c1-30(28)21-23-10-8-16(25-21)13-29-20-17(7-4-9-22-20)19(27)26-18-11-14-5-2-3-6-15(14)12-24-18/h2-12H,13H2,1H3,(H,24,26,27)
InChIKeyAZHIWNWBYXBEID-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.70
Rot. Bonds6

About N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide

N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 67160869) has the molecular formula C21H17N5O2S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID67160869
Molecular FormulaC21H17N5O2S2
Molecular Weight435.53 g/mol
Exact Mass435.08
IUPAC NameN-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCS(=O)c1nccc(CSc2ncccc2C(=O)Nc2cc3ccccc3cn2)n1
InChIInChI=1S/C21H17N5O2S2/c1-30(28)21-23-10-8-16(25-21)13-29-20-17(7-4-9-22-20)19(27)26-18-11-14-5-2-3-6-15(14)12-24-18/h2-12H,13H2,1H3,(H,24,26,27)
InChIKeyAZHIWNWBYXBEID-UHFFFAOYSA-N
XLogP3.70
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide
CID 67160102
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(4-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 35345100
N-(3,5-dimethylphenyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 11964936
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 67160270
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(3-methylphenyl)pyridine-3-carboxamide
CID 67160347
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 67159986
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 60543467
2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide
CID 142183950
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
CID 67160606
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 75468300

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide (CID 67160869) is N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide is CS(=O)c1nccc(CSc2ncccc2C(=O)Nc2cc3ccccc3cn2)n1.
What is the InChIKey of N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is AZHIWNWBYXBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S2/c1-30(28)21-23-10-8-16(25-21)13-29-20-17(7-4-9-22-20)19(27)26-18-11-14-5-2-3-6-15(14)12-24-18/h2-12H,13H2,1H3,(H,24,26,27).
What are the key properties of N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide?
N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 67160869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).