2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide

C23H21F2N5O2S — CID 130329650

IUPAC2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
SMILESCc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)c1c(F)cccc1F
InChIInChI=1S/C23H21F2N5O2S/c1-15-18(23(28-14-27-15)30-8-10-32-11-9-30)7-6-17-12-21(16(2)26-13-17)29-33(31)22-19(24)4-3-5-20(22)25/h3-5,12-14,29H,8-11H2,1-2H3
InChIKeyXYIUDDXSLASXSI-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.14
Rot. Bonds4

About 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide

2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide (PubChem CID 130329650) has the molecular formula C23H21F2N5O2S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
PubChem CID130329650
Molecular FormulaC23H21F2N5O2S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
SMILESCc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)c1c(F)cccc1F
InChIInChI=1S/C23H21F2N5O2S/c1-15-18(23(28-14-27-15)30-8-10-32-11-9-30)7-6-17-12-21(16(2)26-13-17)29-33(31)22-19(24)4-3-5-20(22)25/h3-5,12-14,29H,8-11H2,1-2H3
InChIKeyXYIUDDXSLASXSI-UHFFFAOYSA-N
XLogP3.14
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-3-sulfinamide
CID 130329881
N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
CID 130329800
4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
CID 71232968
2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine
CID 130329791
5-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-2-sulfonamide
CID 71233006
2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
CID 130329855
N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 71233011
N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
CID 130329651
2,4-difluoro-N-[2-methyl-5-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 71229040
5-[2-(4-ethyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-methoxy-N-phenylsulfanylpyridin-3-amine
CID 130329678
2,6-difluoro-N-[2-fluoro-3-[8-methoxy-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-6-yl]phenyl]benzenesulfinamide
CID 138479743
N-(3-fluoro-2-methylphenyl)-4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56920620

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide?
The IUPAC name of 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide (CID 130329650) is 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide.
What is the SMILES notation for 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide?
The canonical SMILES for 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide is Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide?
The InChIKey is XYIUDDXSLASXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O2S/c1-15-18(23(28-14-27-15)30-8-10-32-11-9-30)7-6-17-12-21(16(2)26-13-17)29-33(31)22-19(24)4-3-5-20(22)25/h3-5,12-14,29H,8-11H2,1-2H3.
What are the key properties of 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide?
2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide has a molecular weight of 469.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide is sourced from PubChem (CID 130329650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).