1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

C89H79Cl3F6N28O4 — CID 160802449

IUPAC1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCCN1C=C(c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2F)C(c2ccnc(N)n2)N1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3F)c2F)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2F)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3cccc(C)c3)c2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C23H22FN7O.C22H20Cl2FN7O.C22H18ClF2N7O.C22H19F2N7O/c1-3-31-13-17(21(30-31)19-10-11-26-22(25)28-19)16-8-5-9-18(20(16)24)29-23(32)27-15-7-4-6-14(2)12-15;1-2-32-11-14(20(31-32)18-8-9-27-21(26)29-18)13-4-3-5-17(19(13)25)30-22(33)28-12-6-7-15(23)16(24)10-12;1-2-32-11-14(20(31-32)18-8-9-27-21(26)28-18)13-4-3-5-17(19(13)25)30-22(33)29-16-7-6-12(23)10-15(16)24;1-2-31-12-16(20(30-31)18-10-11-26-21(25)28-18)15-4-3-5-17(19(15)24)29-22(32)27-14-8-6-13(23)7-9-14/h4-13H,3H2,1-2H3,(H2,25,26,28)(H2,27,29,32);3-11,20,31H,2H2,1H3,(H2,26,27,29)(H2,28,30,33);3-11H,2H2,1H3,(H2,26,27,28)(H2,29,30,33);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32)
InChIKeySDGKYCUCCLTKSW-UHFFFAOYSA-N
MW1825.15 g/mol
LogP19.49
Rot. Bonds20

About 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea

1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (PubChem CID 160802449) has the molecular formula C89H79Cl3F6N28O4 and a molecular weight of 1825.15 g/mol. Its IUPAC name is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
PubChem CID160802449
Molecular FormulaC89H79Cl3F6N28O4
Molecular Weight1825.15 g/mol
Exact Mass1822.58
IUPAC Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCCN1C=C(c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2F)C(c2ccnc(N)n2)N1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3F)c2F)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2F)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3cccc(C)c3)c2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C23H22FN7O.C22H20Cl2FN7O.C22H18ClF2N7O.C22H19F2N7O/c1-3-31-13-17(21(30-31)19-10-11-26-22(25)28-19)16-8-5-9-18(20(16)24)29-23(32)27-15-7-4-6-14(2)12-15;1-2-32-11-14(20(31-32)18-8-9-27-21(26)29-18)13-4-3-5-17(19(13)25)30-22(33)28-12-6-7-15(23)16(24)10-12;1-2-32-11-14(20(31-32)18-8-9-27-21(26)28-18)13-4-3-5-17(19(13)25)30-22(33)29-16-7-6-12(23)10-15(16)24;1-2-31-12-16(20(30-31)18-10-11-26-21(25)28-18)15-4-3-5-17(19(15)24)29-22(32)27-14-8-6-13(23)7-9-14/h4-13H,3H2,1-2H3,(H2,25,26,28)(H2,27,29,32);3-11,20,31H,2H2,1H3,(H2,26,27,29)(H2,28,30,33);3-11H,2H2,1H3,(H2,26,27,28)(H2,29,30,33);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32)
InChIKeySDGKYCUCCLTKSW-UHFFFAOYSA-N
XLogP19.49
TPSA440.45 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001825.15
LogP ≤ 519.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Analyze 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea (CID 160802449) is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is CCN1C=C(c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2F)C(c2ccnc(N)n2)N1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3F)c2F)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2F)c(-c2ccnc(N)n2)n1.CCn1cc(-c2cccc(NC(=O)Nc3cccc(C)c3)c2F)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
The InChIKey is SDGKYCUCCLTKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O.C22H20Cl2FN7O.C22H18ClF2N7O.C22H19F2N7O/c1-3-31-13-17(21(30-31)19-10-11-26-22(25)28-19)16-8-5-9-18(20(16)24)29-23(32)27-15-7-4-6-14(2)12-15;1-2-32-11-14(20(31-32)18-8-9-27-21(26)29-18)13-4-3-5-17(19(13)25)30-22(33)28-12-6-7-15(23)16(24)10-12;1-2-32-11-14(20(31-32)18-8-9-27-21(26)28-18)13-4-3-5-17(19(13)25)30-22(33)29-16-7-6-12(23)10-15(16)24;1-2-31-12-16(20(30-31)18-10-11-26-21(25)28-18)15-4-3-5-17(19(15)24)29-22(32)27-14-8-6-13(23)7-9-14/h4-13H,3H2,1-2H3,(H2,25,26,28)(H2,27,29,32);3-11,20,31H,2H2,1H3,(H2,26,27,29)(H2,28,30,33);3-11H,2H2,1H3,(H2,26,27,28)(H2,29,30,33);3-12H,2H2,1H3,(H2,25,26,28)(H2,27,29,32).
What are the key properties of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea?
1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea has a molecular weight of 1825.15 g/mol, XLogP of 19.49, 20 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-ethyl-1,5-dihydropyrazol-4-yl]-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-chloro-2-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(4-fluorophenyl)urea;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 160802449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).