4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine

C40H28ClF3N12S2 — CID 159545408

IUPAC4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(F)c(Sc3ccncc3)c(Cl)c2)cc(-c2ccncc2)n1.Nc1nc(Nc2cc(F)c(Sc3ccncc3)c(F)c2)cc(-c2ccncc2)n1
InChIInChI=1S/C20H14ClFN6S.C20H14F2N6S/c2*21-15-9-13(10-16(22)19(15)29-14-3-7-25-8-4-14)26-18-11-17(27-20(23)28-18)12-1-5-24-6-2-12/h2*1-11H,(H3,23,26,27,28)
InChIKeyMESUWMXKLTUAEY-UHFFFAOYSA-N
MW833.33 g/mol
LogP9.89
Rot. Bonds10

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

4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine (PubChem CID 159545408) has the molecular formula C40H28ClF3N12S2 and a molecular weight of 833.33 g/mol. Its IUPAC name is 4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
PubChem CID159545408
Molecular FormulaC40H28ClF3N12S2
Molecular Weight833.33 g/mol
Exact Mass832.16
IUPAC Name4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(F)c(Sc3ccncc3)c(Cl)c2)cc(-c2ccncc2)n1.Nc1nc(Nc2cc(F)c(Sc3ccncc3)c(F)c2)cc(-c2ccncc2)n1
InChIInChI=1S/C20H14ClFN6S.C20H14F2N6S/c2*21-15-9-13(10-16(22)19(15)29-14-3-7-25-8-4-14)26-18-11-17(27-20(23)28-18)12-1-5-24-6-2-12/h2*1-11H,(H3,23,26,27,28)
InChIKeyMESUWMXKLTUAEY-UHFFFAOYSA-N
XLogP9.89
TPSA179.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.33
LogP ≤ 59.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Launch Full Analysis

Related Compounds

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 22324316
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
6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 12114254
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 20819958
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine
CID 22324283
N6-[3-Fluoro-4-(4-pyridinylthio)phenyl][4,5a(2)-bipyrimidine]-2,6-diamine
CID 68615365
6-chloro-4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 89020611
2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976491
6-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;ethane
CID 142159373
2-(aminomethyl)-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidin-4-amine
CID 142269328

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine (CID 159545408) is 4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine is Nc1nc(Nc2cc(F)c(Sc3ccncc3)c(Cl)c2)cc(-c2ccncc2)n1.Nc1nc(Nc2cc(F)c(Sc3ccncc3)c(F)c2)cc(-c2ccncc2)n1.
What is the InChIKey of 4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine?
The InChIKey is MESUWMXKLTUAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN6S.C20H14F2N6S/c2*21-15-9-13(10-16(22)19(15)29-14-3-7-25-8-4-14)26-18-11-17(27-20(23)28-18)12-1-5-24-6-2-12/h2*1-11H,(H3,23,26,27,28).
What are the key properties of 4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine?
4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine has a molecular weight of 833.33 g/mol, XLogP of 9.89, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-5-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 159545408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).