tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C83H85ClF12N18O10 — CID 158560835

IUPACtert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2N)nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2NC(=O)C2CC2)nc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1cc(-n2c(C3CC3)nc3ccc(F)cc32)nc(Nc2ccc(C(F)(F)F)cc2)n1.O=C(Cl)C1CC1
InChIInChI=1S/C31H34F4N6O5.C27H30F4N6O4.C21H16F4N6.C4H5ClO/c1-29(2,3)45-27(43)41(28(44)46-30(4,5)6)24-16-23(37-22-15-19(32)11-14-21(22)38-25(42)17-7-8-17)39-26(40-24)36-20-12-9-18(10-13-20)31(33,34)35;1-25(2,3)40-23(38)37(24(39)41-26(4,5)6)21-14-20(34-19-13-16(28)9-12-18(19)32)35-22(36-21)33-17-10-7-15(8-11-17)27(29,30)31;22-13-5-8-15-16(9-13)31(19(28-15)11-1-2-11)18-10-17(26)29-20(30-18)27-14-6-3-12(4-7-14)21(23,24)25;5-4(6)3-1-2-3/h9-17H,7-8H2,1-6H3,(H,38,42)(H2,36,37,39,40);7-14H,32H2,1-6H3,(H2,33,34,35,36);3-11H,1-2H2,(H3,26,27,29,30);3H,1-2H2
InChIKeyHQWDHIRDDCCREE-UHFFFAOYSA-N
MW1758.14 g/mol
LogP21.87
Rot. Bonds17

About tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 158560835) has the molecular formula C83H85ClF12N18O10 and a molecular weight of 1758.14 g/mol. Its IUPAC name is tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nametert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID158560835
Molecular FormulaC83H85ClF12N18O10
Molecular Weight1758.14 g/mol
Exact Mass1756.62
IUPAC Nametert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2N)nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2NC(=O)C2CC2)nc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1cc(-n2c(C3CC3)nc3ccc(F)cc32)nc(Nc2ccc(C(F)(F)F)cc2)n1.O=C(Cl)C1CC1
InChIInChI=1S/C31H34F4N6O5.C27H30F4N6O4.C21H16F4N6.C4H5ClO/c1-29(2,3)45-27(43)41(28(44)46-30(4,5)6)24-16-23(37-22-15-19(32)11-14-21(22)38-25(42)17-7-8-17)39-26(40-24)36-20-12-9-18(10-13-20)31(33,34)35;1-25(2,3)40-23(38)37(24(39)41-26(4,5)6)21-14-20(34-19-13-16(28)9-12-18(19)32)35-22(36-21)33-17-10-7-15(8-11-17)27(29,30)31;22-13-5-8-15-16(9-13)31(19(28-15)11-1-2-11)18-10-17(26)29-20(30-18)27-14-6-3-12(4-7-14)21(23,24)25;5-4(6)3-1-2-3/h9-17H,7-8H2,1-6H3,(H,38,42)(H2,36,37,39,40);7-14H,32H2,1-6H3,(H2,33,34,35,36);3-11H,1-2H2,(H3,26,27,29,30);3H,1-2H2
InChIKeyHQWDHIRDDCCREE-UHFFFAOYSA-N
XLogP21.87
TPSA365.20 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001758.14
LogP ≤ 521.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118483589
tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;methane;molecular hydrogen;1,1,1-trimethoxypropane
CID 158450481
cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 160167985
benzene-1,2-diamine;tert-butyl N-[2-(2-aminoanilino)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]carbamate;tert-butyl N-[2-chloro-6-(4-methylanilino)-4-pyridinyl]carbamate;tert-butyl N-(2,6-dichloro-4-pyridinyl)carbamate;4-methylaniline;6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 160799810
tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;2-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 161568629
tert-butyl N-[2-(2-amino-5-fluoroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-chloro-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(6-fluoro-2-methylbenzimidazol-1-yl)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(5-fluoro-2-nitroanilino)-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-nitroaniline;molecular hydrogen;1,1,1-trimethoxypropane
CID 162035727
acetic acid;tert-butyl N-[6-(2-amino-3-fluoroanilino)-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-2-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethyl N-[2-[[6-amino-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;ethyl N-[2-[[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(4-methylanilino)pyrimidin-4-yl]amino]-6-fluorophenyl]ethanimidate;3-fluorobenzene-1,2-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 159596469

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 158560835) is tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2N)nc(Nc2ccc(C(F)(F)F)cc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Nc2cc(F)ccc2NC(=O)C2CC2)nc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1cc(-n2c(C3CC3)nc3ccc(F)cc32)nc(Nc2ccc(C(F)(F)F)cc2)n1.O=C(Cl)C1CC1.
What is the InChIKey of tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is HQWDHIRDDCCREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N6O5.C27H30F4N6O4.C21H16F4N6.C4H5ClO/c1-29(2,3)45-27(43)41(28(44)46-30(4,5)6)24-16-23(37-22-15-19(32)11-14-21(22)38-25(42)17-7-8-17)39-26(40-24)36-20-12-9-18(10-13-20)31(33,34)35;1-25(2,3)40-23(38)37(24(39)41-26(4,5)6)21-14-20(34-19-13-16(28)9-12-18(19)32)35-22(36-21)33-17-10-7-15(8-11-17)27(29,30)31;22-13-5-8-15-16(9-13)31(19(28-15)11-1-2-11)18-10-17(26)29-20(30-18)27-14-6-3-12(4-7-14)21(23,24)25;5-4(6)3-1-2-3/h9-17H,7-8H2,1-6H3,(H,38,42)(H2,36,37,39,40);7-14H,32H2,1-6H3,(H2,33,34,35,36);3-11H,1-2H2,(H3,26,27,29,30);3H,1-2H2.
What are the key properties of tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1758.14 g/mol, XLogP of 21.87, 17 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-amino-5-fluoroanilino)-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-(cyclopropanecarbonylamino)-5-fluoroanilino]-2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;cyclopropanecarbonyl chloride;6-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158560835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).