1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C23H18F3N7OS — CID 122315913

IUPAC1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H18F3N7OS/c24-23(25,26)35-18-10-8-17(9-11-18)32-22(34)31-16-6-4-15(5-7-16)30-20-13-21(29-14-28-20)33-19-3-1-2-12-27-19/h1-14H,(H2,31,32,34)(H2,27,28,29,30,33)
InChIKeyQOVXIZQNFBYFMQ-UHFFFAOYSA-N
MW497.51 g/mol
LogP6.61
Rot. Bonds7

About 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 122315913) has the molecular formula C23H18F3N7OS and a molecular weight of 497.51 g/mol. Its IUPAC name is 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID122315913
Molecular FormulaC23H18F3N7OS
Molecular Weight497.51 g/mol
Exact Mass497.12
IUPAC Name1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C23H18F3N7OS/c24-23(25,26)35-18-10-8-17(9-11-18)32-22(34)31-16-6-4-15(5-7-16)30-20-13-21(29-14-28-20)33-19-3-1-2-12-27-19/h1-14H,(H2,31,32,34)(H2,27,28,29,30,33)
InChIKeyQOVXIZQNFBYFMQ-UHFFFAOYSA-N
XLogP6.61
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135
1-(3,4-difluorophenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122315905
N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 122315829
2-chloro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315780
2-(4-fluorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315816
6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 117085780
2,4-difluoro-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 122315819
1-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122317122
N-pyridin-2-yl-4-(trifluoromethylsulfanyl)benzamide
CID 17392220
2-pyrazol-1-yl-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122316044
2-(4-chlorophenyl)-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122315807
4-[6-(pyridin-2-ylamino)pyridazin-3-yl]-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 122347328

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 122315913) is 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1ccc(Nc2cc(Nc3ccccn3)ncn2)cc1)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is QOVXIZQNFBYFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7OS/c24-23(25,26)35-18-10-8-17(9-11-18)32-22(34)31-16-6-4-15(5-7-16)30-20-13-21(29-14-28-20)33-19-3-1-2-12-27-19/h1-14H,(H2,31,32,34)(H2,27,28,29,30,33).
What are the key properties of 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 497.51 g/mol, XLogP of 6.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 122315913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).