1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

C97H89Cl3F6N24O4S4 — CID 158000862

About 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (PubChem CID 158000862) has the molecular formula C97H89Cl3F6N24O4S4 and a molecular weight of 2003.56 g/mol. Its IUPAC name is 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
• PubChem CID: 158000862
• Molecular Formula: C97H89Cl3F6N24O4S4
• Molecular Weight: 2003.56 g/mol
• Exact Mass: 2000.54
• IUPAC Name: 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
• SMILES: CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)cc3F)c2)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(NC(=O)Nc3ccc(F)cc3)c2)s1.Cc1cccc(NC(=O)Nc2cc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)ccc2F)c1
• InChI: InChI=1S/C25H25FN6OS.C24H21Cl2FN6OS.C24H21ClF2N6OS.C24H22F2N6OS/c1-14-6-5-7-16(12-14)29-24(33)31-19-13-15(8-9-17(19)26)21-20(18-10-11-28-23(27)30-18)32-22(34-21)25(2,3)4;1-24(2,3)21-33-19(17-8-9-29-22(28)31-17)20(35-21)12-4-7-16(27)18(10-12)32-23(34)30-13-5-6-14(25)15(26)11-13;1-24(2,3)21-33-19(17-8-9-29-22(28)30-17)20(35-21)12-4-6-14(26)18(10-12)32-23(34)31-16-7-5-13(25)11-15(16)27;1-24(2,3)21-32-19(17-10-11-28-22(27)30-17)20(34-21)13-4-9-16(26)18(12-13)31-23(33)29-15-7-5-14(25)6-8-15/h5-13H,1-4H3,(H2,27,28,30)(H2,29,31,33);4-11H,1-3H3,(H2,28,29,31)(H2,30,32,34);4-11H,1-3H3,(H2,28,29,30)(H2,31,32,34);4-12H,1-3H3,(H2,27,28,30)(H2,29,31,33)
• InChIKey: FDSGJZAIJPTTOS-UHFFFAOYSA-N
• XLogP: 26.27
• TPSA: 423.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.56
LogP ≤ 5	26.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (CID 158000862) is 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(NC(=O)Nc3ccc(Cl)cc3F)c2)s1.CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2ccc(F)c(NC(=O)Nc3ccc(F)cc3)c2)s1.Cc1cccc(NC(=O)Nc2cc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)ccc2F)c1.

What is the InChIKey of 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?

The InChIKey is FDSGJZAIJPTTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6OS.C24H21Cl2FN6OS.C24H21ClF2N6OS.C24H22F2N6OS/c1-14-6-5-7-16(12-14)29-24(33)31-19-13-15(8-9-17(19)26)21-20(18-10-11-28-23(27)30-18)32-22(34-21)25(2,3)4;1-24(2,3)21-33-19(17-8-9-29-22(28)31-17)20(35-21)12-4-7-16(27)18(10-12)32-23(34)30-13-5-6-14(25)15(26)11-13;1-24(2,3)21-33-19(17-8-9-29-22(28)30-17)20(35-21)12-4-6-14(26)18(10-12)32-23(34)31-16-7-5-13(25)11-15(16)27;1-24(2,3)21-32-19(17-10-11-28-22(27)30-17)20(34-21)13-4-9-16(26)18(12-13)31-23(33)29-15-7-5-14(25)6-8-15/h5-13H,1-4H3,(H2,27,28,30)(H2,29,31,33);4-11H,1-3H3,(H2,28,29,31)(H2,30,32,34);4-11H,1-3H3,(H2,28,29,30)(H2,31,32,34);4-12H,1-3H3,(H2,27,28,30)(H2,29,31,33).

What are the key properties of 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?

1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea has a molecular weight of 2003.56 g/mol, XLogP of 26.27, 16 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[5-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 158000862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).