5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine

C20H16ClFN4S — CID 130329601

IUPAC5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
SMILESCCc1ncnc(Cl)c1C#Cc1cnc(C)c(NSc2ccc(F)cc2)c1
InChIInChI=1S/C20H16ClFN4S/c1-3-18-17(20(21)25-12-24-18)9-4-14-10-19(13(2)23-11-14)26-27-16-7-5-15(22)6-8-16/h5-8,10-12,26H,3H2,1-2H3
InChIKeyRLHAXSIPOZAEFB-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.05
Rot. Bonds4

About 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine

5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine (PubChem CID 130329601) has the molecular formula C20H16ClFN4S and a molecular weight of 398.89 g/mol. Its IUPAC name is 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine.

Molecular Properties

Compound Name5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
PubChem CID130329601
Molecular FormulaC20H16ClFN4S
Molecular Weight398.89 g/mol
Exact Mass398.08
IUPAC Name5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
SMILESCCc1ncnc(Cl)c1C#Cc1cnc(C)c(NSc2ccc(F)cc2)c1
InChIInChI=1S/C20H16ClFN4S/c1-3-18-17(20(21)25-12-24-18)9-4-14-10-19(13(2)23-11-14)26-27-16-7-5-15(22)6-8-16/h5-8,10-12,26H,3H2,1-2H3
InChIKeyRLHAXSIPOZAEFB-UHFFFAOYSA-N
XLogP5.05
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]methanesulfonamide
CID 88919509
5-ethynyl-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
CID 130329519
N-[5-[2-(4-chloro-6-methylpyrimidin-5-yl)ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 88919578
2-[5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-2-pyridinyl]ethanamine
CID 87119735
N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 71225522
5-[2-[4-ethyl-6-(2-ethyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-N-[trimethyl(oxo)-λ6-sulfanyl]pyridin-3-amine
CID 118671571
2-chloro-N-[5-[2-[4-ethyl-6-(2-methyl-4-pyridinyl)pyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-4-methylbenzenesulfonamide
CID 71232961
N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
CID 130329651
6-chloro-5-ethyl-N-(5-fluoro-2-methylphenyl)pyrimidin-4-amine
CID 55228721
4,5-dichloro-6-ethylpyrimidine
CID 11137668
5-[2-[4-ethyl-6-(6-methyl-3-pyridinyl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
CID 58073023
1-N,4-N-bis[(4-fluorophenyl)sulfanyl]isoquinoline-1,4-diamine
CID 139570965

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine?
The IUPAC name of 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine (CID 130329601) is 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine.
What is the SMILES notation for 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine?
The canonical SMILES for 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine is CCc1ncnc(Cl)c1C#Cc1cnc(C)c(NSc2ccc(F)cc2)c1.
What is the InChIKey of 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine?
The InChIKey is RLHAXSIPOZAEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4S/c1-3-18-17(20(21)25-12-24-18)9-4-14-10-19(13(2)23-11-14)26-27-16-7-5-15(22)6-8-16/h5-8,10-12,26H,3H2,1-2H3.
What are the key properties of 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine?
5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine has a molecular weight of 398.89 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-6-ethylpyrimidin-5-yl)ethynyl]-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine is sourced from PubChem (CID 130329601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).