4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine

C21H17ClN6S — CID 142269164

IUPAC4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(-c3cccnc3)nc(N)n2)cc(Cl)c1Sc1ccncc1
InChIInChI=1S/C21H17ClN6S/c1-13-9-15(10-17(22)20(13)29-16-4-7-24-8-5-16)26-19-11-18(27-21(23)28-19)14-3-2-6-25-12-14/h2-12H,1H3,(H3,23,26,27,28)
InChIKeyMXSWNYSZVDTPHE-UHFFFAOYSA-N
MW420.93 g/mol
LogP5.37
Rot. Bonds5

About 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine

4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine (PubChem CID 142269164) has the molecular formula C21H17ClN6S and a molecular weight of 420.93 g/mol. Its IUPAC name is 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
PubChem CID142269164
Molecular FormulaC21H17ClN6S
Molecular Weight420.93 g/mol
Exact Mass420.09
IUPAC Name4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cc(-c3cccnc3)nc(N)n2)cc(Cl)c1Sc1ccncc1
InChIInChI=1S/C21H17ClN6S/c1-13-9-15(10-17(22)20(13)29-16-4-7-24-8-5-16)26-19-11-18(27-21(23)28-19)14-3-2-6-25-12-14/h2-12H,1H3,(H3,23,26,27,28)
InChIKeyMXSWNYSZVDTPHE-UHFFFAOYSA-N
XLogP5.37
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-6-{[(4-chlorophenyl)sulfanyl]methyl}-2-(3-pyridinyl)-4-pyrimidinamine
CID 2767418
N-(3-chlorophenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155538383
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 22324316
2-(5-chloro-2-fluoro-phenyl)-N-(3-methylsulfanyl-4-pyridyl)pyrido[2,3-d]pyrimidin-4-amine
CID 11989445
4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 10237801
4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 10238072
6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
CID 10301111
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 20819958
6-methyl-4-N-[4-pyridin-4-ylsulfanyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 22324282
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
CID 22324283
N-[2-amino-6-(3-aminophenyl)-4-pyrimidinyl]-N-[3-fluoro-4-(4-pyridinylsulfanyl)phenyl]amine
CID 22343607
N6-[3-Fluoro-4-(4-pyridinylthio)phenyl][4,5a(2)-bipyrimidine]-2,6-diamine
CID 68615365

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine (CID 142269164) is 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine is Cc1cc(Nc2cc(-c3cccnc3)nc(N)n2)cc(Cl)c1Sc1ccncc1.
What is the InChIKey of 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
The InChIKey is MXSWNYSZVDTPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6S/c1-13-9-15(10-17(22)20(13)29-16-4-7-24-8-5-16)26-19-11-18(27-21(23)28-19)14-3-2-6-25-12-14/h2-12H,1H3,(H3,23,26,27,28).
What are the key properties of 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine?
4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine has a molecular weight of 420.93 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-5-methyl-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 142269164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).