1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H16F3N7OS — CID 46701116

IUPAC1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1nccc(-c2c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)nn3ccsc23)n1
InChIInChI=1S/C23H16F3N7OS/c24-23(25,26)14-4-6-15(7-5-14)29-22(34)30-16-3-1-2-13(12-16)19-18(17-8-9-28-21(27)31-17)20-33(32-19)10-11-35-20/h1-12H,(H2,27,28,31)(H2,29,30,34)
InChIKeyGQXSFLFZJNPRSC-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.76
Rot. Bonds4

About 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 46701116) has the molecular formula C23H16F3N7OS and a molecular weight of 495.49 g/mol. Its IUPAC name is 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID46701116
Molecular FormulaC23H16F3N7OS
Molecular Weight495.49 g/mol
Exact Mass495.11
IUPAC Name1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESNc1nccc(-c2c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)nn3ccsc23)n1
InChIInChI=1S/C23H16F3N7OS/c24-23(25,26)14-4-6-15(7-5-14)29-22(34)30-16-3-1-2-13(12-16)19-18(17-8-9-28-21(27)31-17)20-33(32-19)10-11-35-20/h1-12H,(H2,27,28,31)(H2,29,30,34)
InChIKeyGQXSFLFZJNPRSC-UHFFFAOYSA-N
XLogP5.76
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(7-pyridin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-(2,3,5-trifluoro-4-methylphenyl)urea
CID 87393735
1-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3654278
1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea
CID 90326590
1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59823462
N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide
CID 67235059
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
CID 118319497
1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 118319483
1-[3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44622811
N-[3-[3-(2-chloropyrimidin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,2,2-trifluoroacetamide
CID 59513717
1-[3-[1-[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 67286069
1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46883714
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 46701116) is 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Nc1nccc(-c2c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)nn3ccsc23)n1.
What is the InChIKey of 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is GQXSFLFZJNPRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7OS/c24-23(25,26)14-4-6-15(7-5-14)29-22(34)30-16-3-1-2-13(12-16)19-18(17-8-9-28-21(27)31-17)20-33(32-19)10-11-35-20/h1-12H,(H2,27,28,31)(H2,29,30,34).
What are the key properties of 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 495.49 g/mol, XLogP of 5.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46701116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).