1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea

C75H73F5N18O7S5 — CID 160636084

IUPAC1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2F)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2F)s1.CCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)c2F)cc1
InChIInChI=1S/C26H27FN6O3S2.C25H25FN6O3S2.C24H21F3N6OS/c1-5-38(35,36)16-11-9-15(10-12-16)30-25(34)32-18-8-6-7-17(20(18)27)22-21(19-13-14-29-24(28)31-19)33-23(37-22)26(2,3)4;1-25(2,3)22-32-20(18-12-13-28-23(27)30-18)21(36-22)16-6-5-7-17(19(16)26)31-24(33)29-14-8-10-15(11-9-14)37(4,34)35;1-24(2,3)21-33-19(17-9-10-29-22(28)30-17)20(35-21)13-5-4-6-16(18(13)27)32-23(34)31-15-8-7-12(25)11-14(15)26/h6-14H,5H2,1-4H3,(H2,28,29,31)(H2,30,32,34);5-13H,1-4H3,(H2,27,28,30)(H2,29,31,33);4-11H,1-3H3,(H2,28,29,30)(H2,31,32,34)
InChIKeyRIOAELXSPLXACX-UHFFFAOYSA-N
MW1593.85 g/mol
LogP17.26
Rot. Bonds15

About 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea

1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 160636084) has the molecular formula C75H73F5N18O7S5 and a molecular weight of 1593.85 g/mol. Its IUPAC name is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID160636084
Molecular FormulaC75H73F5N18O7S5
Molecular Weight1593.85 g/mol
Exact Mass1592.44
IUPAC Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2F)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2F)s1.CCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)c2F)cc1
InChIInChI=1S/C26H27FN6O3S2.C25H25FN6O3S2.C24H21F3N6OS/c1-5-38(35,36)16-11-9-15(10-12-16)30-25(34)32-18-8-6-7-17(20(18)27)22-21(19-13-14-29-24(28)31-19)33-23(37-22)26(2,3)4;1-25(2,3)22-32-20(18-12-13-28-23(27)30-18)21(36-22)16-6-5-7-17(19(16)26)31-24(33)29-14-8-10-15(11-9-14)37(4,34)35;1-24(2,3)21-33-19(17-9-10-29-22(28)30-17)20(35-21)13-5-4-6-16(18(13)27)32-23(34)31-15-8-7-12(25)11-14(15)26/h6-14H,5H2,1-4H3,(H2,28,29,31)(H2,30,32,34);5-13H,1-4H3,(H2,27,28,30)(H2,29,31,33);4-11H,1-3H3,(H2,28,29,30)(H2,31,32,34)
InChIKeyRIOAELXSPLXACX-UHFFFAOYSA-N
XLogP17.26
TPSA385.74 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001593.85
LogP ≤ 517.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea with MolForge

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Related Compounds

N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2-fluorobenzenesulfonamide
CID 46927522
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 56659673
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-4-fluorobenzenesulfonamide
CID 46927521
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
CID 56670003
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867722
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867723
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 168867727
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867735
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 168867739
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 147115427
N-[3-[2-tert-butyl-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 147639248

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea (CID 160636084) is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea is CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2F)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2F)s1.CCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)c2F)cc1.
What is the InChIKey of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is RIOAELXSPLXACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S2.C25H25FN6O3S2.C24H21F3N6OS/c1-5-38(35,36)16-11-9-15(10-12-16)30-25(34)32-18-8-6-7-17(20(18)27)22-21(19-13-14-29-24(28)31-19)33-23(37-22)26(2,3)4;1-25(2,3)22-32-20(18-12-13-28-23(27)30-18)21(36-22)16-6-5-7-17(19(16)26)31-24(33)29-14-8-10-15(11-9-14)37(4,34)35;1-24(2,3)21-33-19(17-9-10-29-22(28)30-17)20(35-21)13-5-4-6-16(18(13)27)32-23(34)31-15-8-7-12(25)11-14(15)26/h6-14H,5H2,1-4H3,(H2,28,29,31)(H2,30,32,34);5-13H,1-4H3,(H2,27,28,30)(H2,29,31,33);4-11H,1-3H3,(H2,28,29,30)(H2,31,32,34).
What are the key properties of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 1593.85 g/mol, XLogP of 17.26, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 160636084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).