2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine

C21H21N5OS — CID 159807471

IUPAC2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine
SMILESC=S(C)(=O)Nc1cc(C#Cc2c(C)ncnc2-c2ccnc(C)c2)cnc1C
InChIInChI=1S/C21H21N5OS/c1-14-10-18(8-9-22-14)21-19(15(2)24-13-25-21)7-6-17-11-20(16(3)23-12-17)26-28(4,5)27/h8-13H,4H2,1-3,5H3,(H,26,27)
InChIKeyNKOVJAZBCOWIJB-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.93
Rot. Bonds3

About 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine

2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine (PubChem CID 159807471) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine.

Molecular Properties

Compound Name2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine
PubChem CID159807471
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine
SMILESC=S(C)(=O)Nc1cc(C#Cc2c(C)ncnc2-c2ccnc(C)c2)cnc1C
InChIInChI=1S/C21H21N5OS/c1-14-10-18(8-9-22-14)21-19(15(2)24-13-25-21)7-6-17-11-20(16(3)23-12-17)26-28(4,5)27/h8-13H,4H2,1-3,5H3,(H,26,27)
InChIKeyNKOVJAZBCOWIJB-UHFFFAOYSA-N
XLogP2.93
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide
CID 71232961
4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine
CID 161281784
N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 88919578
N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide
CID 88919509
4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
CID 71232968
N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 71225522
N-[[4-[[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-3-pyridinyl]-methylsulfamoyl]phenyl]methyl]acetamide
CID 71225425
5-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-2-sulfonamide
CID 71233006
2-(2-methyl-4-pyridinyl)-3-methylsulfonylpyridine
CID 141276188
4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoic acid
CID 58072596
5-(2-amino-4-pyridinyl)-N-(dimethylamino-methylidene-oxo-λ6-sulfanyl)-2-methylpyridin-3-amine;ethane
CID 144889150
N-(2,5-dimethyl-3-pyridinyl)methanesulfonamide
CID 123795564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine?
The IUPAC name of 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine (CID 159807471) is 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine.
What is the SMILES notation for 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine?
The canonical SMILES for 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine is C=S(C)(=O)Nc1cc(C#Cc2c(C)ncnc2-c2ccnc(C)c2)cnc1C.
What is the InChIKey of 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine?
The InChIKey is NKOVJAZBCOWIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-14-10-18(8-9-22-14)21-19(15(2)24-13-25-21)7-6-17-11-20(16(3)23-12-17)26-28(4,5)27/h8-13H,4H2,1-3,5H3,(H,26,27).
What are the key properties of 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine?
2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine has a molecular weight of 391.50 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)-5-[2-[4-methyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-3-amine is sourced from PubChem (CID 159807471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).