1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea

C102H101Cl2F7N26O4 — CID 160757063

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea
SMILESCC(C)(C)C1=NC(c2ccnc(N)n2)=C(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2F)C1.Cc1cc(NC(=O)Nc2cccc(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2F)ccc1Cl.Cc1ccc(NC(=O)Nc2cccc(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2F)cc1.Cc1ccc(NC(=O)Nc2cccc(C3=C(c4ccnc(N)n4)N=C(C(C)(C)C)C3)c2F)cc1
InChIInChI=1S/C26H23ClF4N6O.C26H27FN6O.C25H25ClFN7O.C25H26FN7O/c1-25(2,3)20-12-15(22(37-20)19-9-10-33-23(32)35-19)14-5-4-6-18(21(14)28)36-24(38)34-13-7-8-17(27)16(11-13)26(29,30)31;1-15-8-10-16(11-9-15)30-25(34)32-19-7-5-6-17(22(19)27)18-14-21(26(2,3)4)33-23(18)20-12-13-29-24(28)31-20;1-14-12-15(8-9-18(14)26)30-24(35)32-19-7-5-6-16(21(19)27)17-13-34(25(2,3)4)33-22(17)20-10-11-29-23(28)31-20;1-15-8-10-16(11-9-15)29-24(34)31-19-7-5-6-17(21(19)26)18-14-33(25(2,3)4)32-22(18)20-12-13-28-23(27)30-20/h4-11H,12H2,1-3H3,(H2,32,33,35)(H2,34,36,38);5-13H,14H2,1-4H3,(H2,28,29,31)(H2,30,32,34);5-13H,1-4H3,(H2,28,29,31)(H2,30,32,35);5-14H,1-4H3,(H2,27,28,30)(H2,29,31,34)
InChIKeyRXOMRZOTMIWPNT-UHFFFAOYSA-N
MW1959.00 g/mol
LogP24.71
Rot. Bonds16

About 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea

1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea (PubChem CID 160757063) has the molecular formula C102H101Cl2F7N26O4 and a molecular weight of 1959.00 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea
PubChem CID160757063
Molecular FormulaC102H101Cl2F7N26O4
Molecular Weight1959.00 g/mol
Exact Mass1956.78
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea
SMILESCC(C)(C)C1=NC(c2ccnc(N)n2)=C(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2F)C1.Cc1cc(NC(=O)Nc2cccc(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2F)ccc1Cl.Cc1ccc(NC(=O)Nc2cccc(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2F)cc1.Cc1ccc(NC(=O)Nc2cccc(C3=C(c4ccnc(N)n4)N=C(C(C)(C)C)C3)c2F)cc1
InChIInChI=1S/C26H23ClF4N6O.C26H27FN6O.C25H25ClFN7O.C25H26FN7O/c1-25(2,3)20-12-15(22(37-20)19-9-10-33-23(32)35-19)14-5-4-6-18(21(14)28)36-24(38)34-13-7-8-17(27)16(11-13)26(29,30)31;1-15-8-10-16(11-9-15)30-25(34)32-19-7-5-6-17(22(19)27)18-14-21(26(2,3)4)33-23(18)20-12-13-29-24(28)31-20;1-14-12-15(8-9-18(14)26)30-24(35)32-19-7-5-6-16(21(19)27)17-13-34(25(2,3)4)33-22(17)20-10-11-29-23(28)31-20;1-15-8-10-16(11-9-15)29-24(34)31-19-7-5-6-17(21(19)26)18-14-33(25(2,3)4)32-22(18)20-12-13-28-23(27)30-20/h4-11H,12H2,1-3H3,(H2,32,33,35)(H2,34,36,38);5-13H,14H2,1-4H3,(H2,28,29,31)(H2,30,32,34);5-13H,1-4H3,(H2,28,29,31)(H2,30,32,35);5-14H,1-4H3,(H2,27,28,30)(H2,29,31,34)
InChIKeyRXOMRZOTMIWPNT-UHFFFAOYSA-N
XLogP24.71
TPSA432.08 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001959.00
LogP ≤ 524.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea (CID 160757063) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea is CC(C)(C)C1=NC(c2ccnc(N)n2)=C(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2F)C1.Cc1cc(NC(=O)Nc2cccc(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2F)ccc1Cl.Cc1ccc(NC(=O)Nc2cccc(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2F)cc1.Cc1ccc(NC(=O)Nc2cccc(C3=C(c4ccnc(N)n4)N=C(C(C)(C)C)C3)c2F)cc1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea?
The InChIKey is RXOMRZOTMIWPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N6O.C26H27FN6O.C25H25ClFN7O.C25H26FN7O/c1-25(2,3)20-12-15(22(37-20)19-9-10-33-23(32)35-19)14-5-4-6-18(21(14)28)36-24(38)34-13-7-8-17(27)16(11-13)26(29,30)31;1-15-8-10-16(11-9-15)30-25(34)32-19-7-5-6-17(22(19)27)18-14-21(26(2,3)4)33-23(18)20-12-13-29-24(28)31-20;1-14-12-15(8-9-18(14)26)30-24(35)32-19-7-5-6-16(21(19)27)17-13-34(25(2,3)4)33-22(17)20-10-11-29-23(28)31-20;1-15-8-10-16(11-9-15)29-24(34)31-19-7-5-6-17(21(19)26)18-14-33(25(2,3)4)32-22(18)20-12-13-28-23(27)30-20/h4-11H,12H2,1-3H3,(H2,32,33,35)(H2,34,36,38);5-13H,14H2,1-4H3,(H2,28,29,31)(H2,30,32,34);5-13H,1-4H3,(H2,28,29,31)(H2,30,32,35);5-14H,1-4H3,(H2,27,28,30)(H2,29,31,34).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea has a molecular weight of 1959.00 g/mol, XLogP of 24.71, 16 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-3-methylphenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-3H-pyrrol-4-yl]-2-fluorophenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 160757063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).