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

C75H76F2N18O7S5 — CID 162194168

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

1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 162194168) has the molecular formula C75H76F2N18O7S5 and a molecular weight of 1539.88 g/mol. Its IUPAC name is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
• PubChem CID: 162194168
• Molecular Formula: C75H76F2N18O7S5
• Molecular Weight: 1539.88 g/mol
• Exact Mass: 1538.47
• IUPAC Name: 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
• SMILES: CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)s1.CCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)c2)cc1
• InChI: InChI=1S/C26H28N6O3S2.C25H26N6O3S2.C24H22F2N6OS/c1-5-37(34,35)19-11-9-17(10-12-19)29-25(33)30-18-8-6-7-16(15-18)22-21(20-13-14-28-24(27)31-20)32-23(36-22)26(2,3)4;1-25(2,3)22-31-20(19-12-13-27-23(26)30-19)21(35-22)15-6-5-7-17(14-15)29-24(32)28-16-8-10-18(11-9-16)36(4,33)34;1-24(2,3)21-32-19(18-9-10-28-22(27)30-18)20(34-21)13-5-4-6-15(11-13)29-23(33)31-17-8-7-14(25)12-16(17)26/h6-15H,5H2,1-4H3,(H2,27,28,31)(H2,29,30,33);5-14H,1-4H3,(H2,26,27,30)(H2,28,29,32);4-12H,1-3H3,(H2,27,28,30)(H2,29,31,33)
• InChIKey: ZQSJKNAYTIBFLZ-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 385.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1539.88
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?

The IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea (CID 162194168) is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-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]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?

The canonical SMILES for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea is CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(F)cc3F)c2)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)s1.CCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)c2)cc1.

What is the InChIKey of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?

The InChIKey is ZQSJKNAYTIBFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S2.C25H26N6O3S2.C24H22F2N6OS/c1-5-37(34,35)19-11-9-17(10-12-19)29-25(33)30-18-8-6-7-16(15-18)22-21(20-13-14-28-24(27)31-20)32-23(36-22)26(2,3)4;1-25(2,3)22-31-20(19-12-13-27-23(26)30-19)21(35-22)15-6-5-7-17(14-15)29-24(32)28-16-8-10-18(11-9-16)36(4,33)34;1-24(2,3)21-32-19(18-9-10-28-22(27)30-18)20(34-21)13-5-4-6-15(11-13)29-23(33)31-17-8-7-14(25)12-16(17)26/h6-15H,5H2,1-4H3,(H2,27,28,31)(H2,29,30,33);5-14H,1-4H3,(H2,26,27,30)(H2,28,29,32);4-12H,1-3H3,(H2,27,28,30)(H2,29,31,33).

What are the key properties of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?

1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 1539.88 g/mol, XLogP of 16.85, 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]phenyl]-3-(2,4-difluorophenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-ethylsulfonylphenyl)urea;1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]phenyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 162194168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).