1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide

C111H112F3N29O9S3 — CID 159575458

IUPAC1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide
SMILESCC(C)(C)c1noc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCCCC2)n1.CC(C)(C)c1nsc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)n1.Nc1ncc(-c2ccc(C3(C(=O)Nc4cc(C(F)(F)F)no4)CCOCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc(-c5cccnc5)cs4)CCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc(-c5ccncc5)cs4)CCC3)cc2)cn1
InChIInChI=1S/C23H28N6O2.2C23H20N6OS.C22H26N6O2S.C20H18F3N5O3/c1-22(2,3)18-27-21(31-29-18)28-19(30)23(11-5-4-6-12-23)17-9-7-15(8-10-17)16-13-25-20(24)26-14-16;24-21-26-12-17(13-27-21)15-2-4-18(5-3-15)23(8-1-9-23)20(30)29-22-28-19(14-31-22)16-6-10-25-11-7-16;24-21-26-12-17(13-27-21)15-4-6-18(7-5-15)23(8-2-9-23)20(30)29-22-28-19(14-31-22)16-3-1-10-25-11-16;1-21(2,3)17-26-20(31-28-17)27-18(29)22(8-10-30-11-9-22)16-6-4-14(5-7-16)15-12-24-19(23)25-13-15;21-20(22,23)15-9-16(31-28-15)27-17(29)19(5-7-30-8-6-19)14-3-1-12(2-4-14)13-10-25-18(24)26-11-13/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,24,25,26)(H,27,28,29,30);2-7,10-14H,1,8-9H2,(H2,24,26,27)(H,28,29,30);1,3-7,10-14H,2,8-9H2,(H2,24,26,27)(H,28,29,30);4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25)(H,26,27,28,29);1-4,9-11H,5-8H2,(H,27,29)(H2,24,25,26)
InChIKeyMIISQLYZAHCSBB-UHFFFAOYSA-N
MW2149.51 g/mol
LogP19.84
Rot. Bonds22

About 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide

1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide (PubChem CID 159575458) has the molecular formula C111H112F3N29O9S3 and a molecular weight of 2149.51 g/mol. Its IUPAC name is 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide
PubChem CID159575458
Molecular FormulaC111H112F3N29O9S3
Molecular Weight2149.51 g/mol
Exact Mass2147.83
IUPAC Name1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide
SMILESCC(C)(C)c1noc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCCCC2)n1.CC(C)(C)c1nsc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)n1.Nc1ncc(-c2ccc(C3(C(=O)Nc4cc(C(F)(F)F)no4)CCOCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc(-c5cccnc5)cs4)CCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc(-c5ccncc5)cs4)CCC3)cc2)cn1
InChIInChI=1S/C23H28N6O2.2C23H20N6OS.C22H26N6O2S.C20H18F3N5O3/c1-22(2,3)18-27-21(31-29-18)28-19(30)23(11-5-4-6-12-23)17-9-7-15(8-10-17)16-13-25-20(24)26-14-16;24-21-26-12-17(13-27-21)15-2-4-18(5-3-15)23(8-1-9-23)20(30)29-22-28-19(14-31-22)16-6-10-25-11-7-16;24-21-26-12-17(13-27-21)15-4-6-18(7-5-15)23(8-2-9-23)20(30)29-22-28-19(14-31-22)16-3-1-10-25-11-16;1-21(2,3)17-26-20(31-28-17)27-18(29)22(8-10-30-11-9-22)16-6-4-14(5-7-16)15-12-24-19(23)25-13-15;21-20(22,23)15-9-16(31-28-15)27-17(29)19(5-7-30-8-6-19)14-3-1-12(2-4-14)13-10-25-18(24)26-11-13/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,24,25,26)(H,27,28,29,30);2-7,10-14H,1,8-9H2,(H2,24,26,27)(H,28,29,30);1,3-7,10-14H,2,8-9H2,(H2,24,26,27)(H,28,29,30);4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25)(H,26,27,28,29);1-4,9-11H,5-8H2,(H,27,29)(H2,24,25,26)
InChIKeyMIISQLYZAHCSBB-UHFFFAOYSA-N
XLogP19.84
TPSA565.25 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds22
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002149.51
LogP ≤ 519.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Analyze 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide?
The IUPAC name of 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide (CID 159575458) is 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide.
What is the SMILES notation for 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide?
The canonical SMILES for 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide is CC(C)(C)c1noc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCCCC2)n1.CC(C)(C)c1nsc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)n1.Nc1ncc(-c2ccc(C3(C(=O)Nc4cc(C(F)(F)F)no4)CCOCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc(-c5cccnc5)cs4)CCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc(-c5ccncc5)cs4)CCC3)cc2)cn1.
What is the InChIKey of 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide?
The InChIKey is MIISQLYZAHCSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.2C23H20N6OS.C22H26N6O2S.C20H18F3N5O3/c1-22(2,3)18-27-21(31-29-18)28-19(30)23(11-5-4-6-12-23)17-9-7-15(8-10-17)16-13-25-20(24)26-14-16;24-21-26-12-17(13-27-21)15-2-4-18(5-3-15)23(8-1-9-23)20(30)29-22-28-19(14-31-22)16-6-10-25-11-7-16;24-21-26-12-17(13-27-21)15-4-6-18(7-5-15)23(8-2-9-23)20(30)29-22-28-19(14-31-22)16-3-1-10-25-11-16;1-21(2,3)17-26-20(31-28-17)27-18(29)22(8-10-30-11-9-22)16-6-4-14(5-7-16)15-12-24-19(23)25-13-15;21-20(22,23)15-9-16(31-28-15)27-17(29)19(5-7-30-8-6-19)14-3-1-12(2-4-14)13-10-25-18(24)26-11-13/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,24,25,26)(H,27,28,29,30);2-7,10-14H,1,8-9H2,(H2,24,26,27)(H,28,29,30);1,3-7,10-14H,2,8-9H2,(H2,24,26,27)(H,28,29,30);4-7,12-13H,8-11H2,1-3H3,(H2,23,24,25)(H,26,27,28,29);1-4,9-11H,5-8H2,(H,27,29)(H2,24,25,26).
What are the key properties of 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide?
1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide has a molecular weight of 2149.51 g/mol, XLogP of 19.84, 22 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxane-4-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutane-1-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]oxane-4-carboxamide is sourced from PubChem (CID 159575458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).