1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

C22H21ClF3N7OS — CID 138541479

IUPAC1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCNc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc(SC)n1.Cl
InChIInChI=1S/C22H20F3N7OS.ClH/c1-26-18-10-16(30-21(31-18)34-2)13-6-7-32-17(11-27-19(32)9-13)14-4-3-5-15(8-14)29-20(33)28-12-22(23,24)25;/h3-11H,12H2,1-2H3,(H,26,30,31)(H2,28,29,33);1H
InChIKeyVHROWZHEFZVJQA-UHFFFAOYSA-N
MW523.97 g/mol
LogP5.33
Rot. Bonds6

About 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (PubChem CID 138541479) has the molecular formula C22H21ClF3N7OS and a molecular weight of 523.97 g/mol. Its IUPAC name is 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
PubChem CID138541479
Molecular FormulaC22H21ClF3N7OS
Molecular Weight523.97 g/mol
Exact Mass523.12
IUPAC Name1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCNc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc(SC)n1.Cl
InChIInChI=1S/C22H20F3N7OS.ClH/c1-26-18-10-16(30-21(31-18)34-2)13-6-7-32-17(11-27-19(32)9-13)14-4-3-5-15(8-14)29-20(33)28-12-22(23,24)25;/h3-11H,12H2,1-2H3,(H,26,30,31)(H2,28,29,33);1H
InChIKeyVHROWZHEFZVJQA-UHFFFAOYSA-N
XLogP5.33
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.97
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320990
3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
CID 59320936
1-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321130
1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;2,2,2-trifluoroacetic acid
CID 138541469
1-(2,2,2-trifluoroethyl)-3-[3-[7-(1,2,5-trimethylimidazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride
CID 68595412
N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid
CID 68595103
1-[3-[7-(5-methyl-1,3-oxazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320919
1-[3-[7-(2,4-dimethyl-1,3-oxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321020
1-[3-[7-(4-methyl-1,3-thiazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321119
1-[3-(7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320981
1-(2,2,2-trifluoroethyl)-3-[3-[7-(1,4,5-trimethylpyrazol-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 59321137
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The IUPAC name of 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (CID 138541479) is 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.
What is the SMILES notation for 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The canonical SMILES for 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is CNc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc(SC)n1.Cl.
What is the InChIKey of 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The InChIKey is VHROWZHEFZVJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7OS.ClH/c1-26-18-10-16(30-21(31-18)34-2)13-6-7-32-17(11-27-19(32)9-13)14-4-3-5-15(8-14)29-20(33)28-12-22(23,24)25;/h3-11H,12H2,1-2H3,(H,26,30,31)(H2,28,29,33);1H.
What are the key properties of 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride has a molecular weight of 523.97 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is sourced from PubChem (CID 138541479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).