[1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid

C24H24F4N6O3S — CID 67432617

IUPAC[1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2ncc(F)c(C3CC3)n2)cc(-c2cnc(C3(NC(N)=O)CCC3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN6OS.C2HF3O2/c1-12-7-14(17-11-25-19(31-17)22(5-2-6-22)29-20(24)30)9-15(8-12)27-21-26-10-16(23)18(28-21)13-3-4-13;3-2(4,5)1(6)7/h7-11,13H,2-6H2,1H3,(H3,24,29,30)(H,26,27,28);(H,6,7)
InChIKeyGPSTUGDKHWTFSV-UHFFFAOYSA-N
MW552.55 g/mol
LogP5.35
Rot. Bonds6

About [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid

[1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 67432617) has the molecular formula C24H24F4N6O3S and a molecular weight of 552.55 g/mol. Its IUPAC name is [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid
PubChem CID67432617
Molecular FormulaC24H24F4N6O3S
Molecular Weight552.55 g/mol
Exact Mass552.16
IUPAC Name[1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2ncc(F)c(C3CC3)n2)cc(-c2cnc(C3(NC(N)=O)CCC3)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN6OS.C2HF3O2/c1-12-7-14(17-11-25-19(31-17)22(5-2-6-22)29-20(24)30)9-15(8-12)27-21-26-10-16(23)18(28-21)13-3-4-13;3-2(4,5)1(6)7/h7-11,13H,2-6H2,1H3,(H3,24,29,30)(H,26,27,28);(H,6,7)
InChIKeyGPSTUGDKHWTFSV-UHFFFAOYSA-N
XLogP5.35
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid (CID 67432617) is [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid is Cc1cc(Nc2ncc(F)c(C3CC3)n2)cc(-c2cnc(C3(NC(N)=O)CCC3)s2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is GPSTUGDKHWTFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6OS.C2HF3O2/c1-12-7-14(17-11-25-19(31-17)22(5-2-6-22)29-20(24)30)9-15(8-12)27-21-26-10-16(23)18(28-21)13-3-4-13;3-2(4,5)1(6)7/h7-11,13H,2-6H2,1H3,(H3,24,29,30)(H,26,27,28);(H,6,7).
What are the key properties of [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid?
[1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 552.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67432617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).