N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine

C23H22ClN5O2S — CID 130329651

IUPACN-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
SMILESCOc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NSc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O2S/c1-16-20(22(27-15-26-16)29-9-11-31-12-10-29)8-3-17-13-21(23(30-2)25-14-17)28-32-19-6-4-18(24)5-7-19/h4-7,13-15,28H,9-12H2,1-2H3
InChIKeyQYVHPYNRZPYZIV-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.20
Rot. Bonds5

About N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine

N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine (PubChem CID 130329651) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
PubChem CID130329651
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC NameN-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
SMILESCOc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NSc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN5O2S/c1-16-20(22(27-15-26-16)29-9-11-31-12-10-29)8-3-17-13-21(23(30-2)25-14-17)28-32-19-6-4-18(24)5-7-19/h4-7,13-15,28H,9-12H2,1-2H3
InChIKeyQYVHPYNRZPYZIV-UHFFFAOYSA-N
XLogP4.20
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[2-(4-ethyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-methoxy-N-phenylsulfanylpyridin-3-amine
CID 130329678
N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 71233011
2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-N-pyrrolidin-1-ylsulfanylpyridin-3-amine
CID 130329791
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
4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
CID 71232968
2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
CID 130329650
5-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-2-sulfonamide
CID 71233006
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
5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine
CID 174142633
5-chloro-N-(2-methoxy-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 141139716
4-N-(2,5-dichlorophenyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137671

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine?
The IUPAC name of N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine (CID 130329651) is N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine.
What is the SMILES notation for N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine?
The canonical SMILES for N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine is COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NSc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine?
The InChIKey is QYVHPYNRZPYZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-16-20(22(27-15-26-16)29-9-11-31-12-10-29)8-3-17-13-21(23(30-2)25-14-17)28-32-19-6-4-18(24)5-7-19/h4-7,13-15,28H,9-12H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine?
N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine has a molecular weight of 467.98 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfanyl-2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine is sourced from PubChem (CID 130329651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).