6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine

C22H18F2N6S — CID 142841309

IUPAC6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccc(F)cc2)cc(Nc2ccc(Sc3ccncc3)c(F)c2)n1
InChIInChI=1S/C22H18F2N6S/c23-15-3-1-14(2-4-15)13-27-20-12-21(30-22(25)29-20)28-16-5-6-19(18(24)11-16)31-17-7-9-26-10-8-17/h1-12H,13H2,(H4,25,27,28,29,30)
InChIKeyLZTFGUGSEAYOHX-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.24
Rot. Bonds7

About 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine

6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine (PubChem CID 142841309) has the molecular formula C22H18F2N6S and a molecular weight of 436.49 g/mol. Its IUPAC name is 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
PubChem CID142841309
Molecular FormulaC22H18F2N6S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(NCc2ccc(F)cc2)cc(Nc2ccc(Sc3ccncc3)c(F)c2)n1
InChIInChI=1S/C22H18F2N6S/c23-15-3-1-14(2-4-15)13-27-20-12-21(30-22(25)29-20)28-16-5-6-19(18(24)11-16)31-17-7-9-26-10-8-17/h1-12H,13H2,(H4,25,27,28,29,30)
InChIKeyLZTFGUGSEAYOHX-UHFFFAOYSA-N
XLogP5.24
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine with MolForge

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Related Compounds

6-tert-butyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-ethyl-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;methane
CID 158187908
4-N-[(4-fluorophenyl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80943551
6-(2,3-dihydroindol-1-yl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 10151224
4-N-(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-3-ylpyrimidine-2,4-diamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine;6-pyridin-3-yl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;6-pyridin-4-yl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 162050755
6-N-[(4-fluorophenyl)methyl]-2-methyl-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112872493
6-N-ethyl-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4,6-triamine
CID 80772345
tert-butyl 1-[2-amino-6-(3-fluoro-4-pyridin-4-ylsulfanylanilino)pyrimidin-4-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 142841316
6-chloro-4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)pyrimidine-2,4,6-triamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-N-methylpyrimidine-2,4,6-triamine;4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine
CID 157437823
4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80842205
6-N-benzyl-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112871574
4-N-[(3,4-difluorophenyl)methyl]-6-N-ethylpyrimidine-2,4,6-triamine
CID 80805539
2-fluoro-4-N-[(4-fluorophenyl)methyl]benzene-1,4-diamine
CID 115123848

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine (CID 142841309) is 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine is Nc1nc(NCc2ccc(F)cc2)cc(Nc2ccc(Sc3ccncc3)c(F)c2)n1.
What is the InChIKey of 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
The InChIKey is LZTFGUGSEAYOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6S/c23-15-3-1-14(2-4-15)13-27-20-12-21(30-22(25)29-20)28-16-5-6-19(18(24)11-16)31-17-7-9-26-10-8-17/h1-12H,13H2,(H4,25,27,28,29,30).
What are the key properties of 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine?
6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine has a molecular weight of 436.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-fluorophenyl)methyl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 142841309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).