4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine

C25H20F3N5O2S — CID 143858777

IUPAC4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine
SMILESC=C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H20F3N5O2S/c1-16-8-9-20(31-17(2)18-5-3-7-21(13-18)36(34,35)25(26,27)28)14-23(16)33-24-30-12-10-22(32-24)19-6-4-11-29-15-19/h3-15,31H,2H2,1H3,(H,30,32,33)
InChIKeyTUCBEGUVKGJBDN-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.97
Rot. Bonds7

About 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine

4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine (PubChem CID 143858777) has the molecular formula C25H20F3N5O2S and a molecular weight of 511.53 g/mol. Its IUPAC name is 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine
PubChem CID143858777
Molecular FormulaC25H20F3N5O2S
Molecular Weight511.53 g/mol
Exact Mass511.13
IUPAC Name4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine
SMILESC=C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H20F3N5O2S/c1-16-8-9-20(31-17(2)18-5-3-7-21(13-18)36(34,35)25(26,27)28)14-23(16)33-24-30-12-10-22(32-24)19-6-4-11-29-15-19/h3-15,31H,2H2,1H3,(H,30,32,33)
InChIKeyTUCBEGUVKGJBDN-UHFFFAOYSA-N
XLogP5.97
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
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CID 11648694
3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 10051332
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butanamide
CID 20772083
1-(4-chlorophenyl)-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
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4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 144506773
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonyl chloride
CID 87660156
N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
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5-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethyl)thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine?
The IUPAC name of 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine (CID 143858777) is 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine?
The canonical SMILES for 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine is C=C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine?
The InChIKey is TUCBEGUVKGJBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2S/c1-16-8-9-20(31-17(2)18-5-3-7-21(13-18)36(34,35)25(26,27)28)14-23(16)33-24-30-12-10-22(32-24)19-6-4-11-29-15-19/h3-15,31H,2H2,1H3,(H,30,32,33).
What are the key properties of 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine?
4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine has a molecular weight of 511.53 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine is sourced from PubChem (CID 143858777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).