tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane

C109H145ClF3N19O20S2 — CID 159976941

IUPACtert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane
SMILESC.C.C.CC.C[C@@H]1COCCN1c1nc(-c2cc(F)cc3[nH]ccc23)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.C[C@@H]1COCCN1c1nc(Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N)nc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1
InChIInChI=1S/C34H40FN5O7S.C27H34FN5O5.C24H24FN5O3S.C19H29ClN4O5.C2H6.3CH4/c1-21-9-11-24(12-10-21)48(43,44)39-14-13-25-26(17-23(35)18-28(25)39)27-19-29(37-30(36-27)38-15-16-45-20-22(38)2)40(31(41)46-33(3,4)5)32(42)47-34(6,7)8;1-16-15-36-11-10-32(16)23-30-21(19-12-17(28)13-20-18(19)8-9-29-20)14-22(31-23)33(24(34)37-26(2,3)4)25(35)38-27(5,6)7;1-15-3-5-18(6-4-15)34(31,32)30-8-7-19-20(11-17(25)12-22(19)30)21-13-23(26)28-24(27-21)29-9-10-33-14-16(29)2;1-12-11-27-9-8-23(12)15-21-13(20)10-14(22-15)24(16(25)28-18(2,3)4)17(26)29-19(5,6)7;1-2;;;/h9-14,17-19,22H,15-16,20H2,1-8H3;8-9,12-14,16,29H,10-11,15H2,1-7H3;3-8,11-13,16H,9-10,14H2,1-2H3,(H2,26,27,28);10,12H,8-9,11H2,1-7H3;1-2H3;3*1H4/t22-;2*16-;12-;;;;/m1111..../s1
InChIKeyOFGVNIKXTWJCHH-GVCXVCAJSA-N
MW2198.05 g/mol
LogP22.91
Rot. Bonds14

About tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane

tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane (PubChem CID 159976941) has the molecular formula C109H145ClF3N19O20S2 and a molecular weight of 2198.05 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane
PubChem CID159976941
Molecular FormulaC109H145ClF3N19O20S2
Molecular Weight2198.05 g/mol
Exact Mass2196.00
IUPAC Nametert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane
SMILESC.C.C.CC.C[C@@H]1COCCN1c1nc(-c2cc(F)cc3[nH]ccc23)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.C[C@@H]1COCCN1c1nc(Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N)nc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1
InChIInChI=1S/C34H40FN5O7S.C27H34FN5O5.C24H24FN5O3S.C19H29ClN4O5.C2H6.3CH4/c1-21-9-11-24(12-10-21)48(43,44)39-14-13-25-26(17-23(35)18-28(25)39)27-19-29(37-30(36-27)38-15-16-45-20-22(38)2)40(31(41)46-33(3,4)5)32(42)47-34(6,7)8;1-16-15-36-11-10-32(16)23-30-21(19-12-17(28)13-20-18(19)8-9-29-20)14-22(31-23)33(24(34)37-26(2,3)4)25(35)38-27(5,6)7;1-15-3-5-18(6-4-15)34(31,32)30-8-7-19-20(11-17(25)12-22(19)30)21-13-23(26)28-24(27-21)29-9-10-33-14-16(29)2;1-12-11-27-9-8-23(12)15-21-13(20)10-14(22-15)24(16(25)28-18(2,3)4)17(26)29-19(5,6)7;1-2;;;/h9-14,17-19,22H,15-16,20H2,1-8H3;8-9,12-14,16,29H,10-11,15H2,1-7H3;3-8,11-13,16H,9-10,14H2,1-2H3,(H2,26,27,28);10,12H,8-9,11H2,1-7H3;1-2H3;3*1H4/t22-;2*16-;12-;;;;/m1111..../s1
InChIKeyOFGVNIKXTWJCHH-GVCXVCAJSA-N
XLogP22.91
TPSA440.47 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds14
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002198.05
LogP ≤ 522.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane?
The IUPAC name of tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane (CID 159976941) is tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane.
What is the SMILES notation for tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane?
The canonical SMILES for tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane is C.C.C.CC.C[C@@H]1COCCN1c1nc(-c2cc(F)cc3[nH]ccc23)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.C[C@@H]1COCCN1c1nc(Cl)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N)nc(N5CCOC[C@H]5C)n4)cc(F)cc32)cc1.
What is the InChIKey of tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane?
The InChIKey is OFGVNIKXTWJCHH-GVCXVCAJSA-N. The full InChI is InChI=1S/C34H40FN5O7S.C27H34FN5O5.C24H24FN5O3S.C19H29ClN4O5.C2H6.3CH4/c1-21-9-11-24(12-10-21)48(43,44)39-14-13-25-26(17-23(35)18-28(25)39)27-19-29(37-30(36-27)38-15-16-45-20-22(38)2)40(31(41)46-33(3,4)5)32(42)47-34(6,7)8;1-16-15-36-11-10-32(16)23-30-21(19-12-17(28)13-20-18(19)8-9-29-20)14-22(31-23)33(24(34)37-26(2,3)4)25(35)38-27(5,6)7;1-15-3-5-18(6-4-15)34(31,32)30-8-7-19-20(11-17(25)12-22(19)30)21-13-23(26)28-24(27-21)29-9-10-33-14-16(29)2;1-12-11-27-9-8-23(12)15-21-13(20)10-14(22-15)24(16(25)28-18(2,3)4)17(26)29-19(5,6)7;1-2;;;/h9-14,17-19,22H,15-16,20H2,1-8H3;8-9,12-14,16,29H,10-11,15H2,1-7H3;3-8,11-13,16H,9-10,14H2,1-2H3,(H2,26,27,28);10,12H,8-9,11H2,1-7H3;1-2H3;3*1H4/t22-;2*16-;12-;;;;/m1111..../s1.
What are the key properties of tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane?
tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane has a molecular weight of 2198.05 g/mol, XLogP of 22.91, 14 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(6-fluoro-1H-indol-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane;6-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-amine;methane is sourced from PubChem (CID 159976941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).