N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C103H112ClFN36O11S — CID 161150970

IUPACN-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(=O)c1ccccc1Nc1cc(-c2ccc(N)nc2)nc(N2CCOCC2)n1.CC(C)OC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1.CS(=O)(=O)Nc1ncccc1-c1cc(-c2cnc(N)cc2Cl)nc(N2CCOCC2)n1.Nc1ccc(-c2cc(-n3ncc4c(N)cccc43)nc(N3CCOCC3)n2)cn1.Nc1ccc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c(F)n1
InChIInChI=1S/C22H20FN7O.C21H30N8O4.C21H22N6O2.C20H20N8O.C19H20ClN7O3S/c23-21-16(5-6-19(24)28-21)18-12-20(29-22(27-18)30-7-9-31-10-8-30)26-15-11-14-3-1-2-4-17(14)25-13-15;1-13(2)32-21(30)29-5-3-4-14(12-29)33-17-10-16(15-11-24-19(23)27-18(15)22)25-20(26-17)28-6-8-31-9-7-28;1-14(28)16-4-2-3-5-17(16)24-20-12-18(15-6-7-19(22)23-13-15)25-21(26-20)27-8-10-29-11-9-27;21-15-2-1-3-17-14(15)12-24-28(17)19-10-16(13-4-5-18(22)23-11-13)25-20(26-19)27-6-8-29-9-7-27;1-31(28,29)26-18-12(3-2-4-22-18)15-10-16(13-11-23-17(21)9-14(13)20)25-19(24-15)27-5-7-30-8-6-27/h1-6,11-13H,7-10H2,(H2,24,28)(H,26,27,29);10-11,13-14H,3-9,12H2,1-2H3,(H4,22,23,24,27);2-7,12-13H,8-11H2,1H3,(H2,22,23)(H,24,25,26);1-5,10-12H,6-9,21H2,(H2,22,23);2-4,9-11H,5-8H2,1H3,(H2,21,23)(H,22,26)/t;14-;;;/m.0.../s1
InChIKeyUORCMBMBTXDQSX-ONKSPNTESA-N
MW2116.79 g/mol
LogP11.54
Rot. Bonds22

About N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate

N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 161150970) has the molecular formula C103H112ClFN36O11S and a molecular weight of 2116.79 g/mol. Its IUPAC name is N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound NameN-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID161150970
Molecular FormulaC103H112ClFN36O11S
Molecular Weight2116.79 g/mol
Exact Mass2114.87
IUPAC NameN-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(=O)c1ccccc1Nc1cc(-c2ccc(N)nc2)nc(N2CCOCC2)n1.CC(C)OC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1.CS(=O)(=O)Nc1ncccc1-c1cc(-c2cnc(N)cc2Cl)nc(N2CCOCC2)n1.Nc1ccc(-c2cc(-n3ncc4c(N)cccc43)nc(N3CCOCC3)n2)cn1.Nc1ccc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c(F)n1
InChIInChI=1S/C22H20FN7O.C21H30N8O4.C21H22N6O2.C20H20N8O.C19H20ClN7O3S/c23-21-16(5-6-19(24)28-21)18-12-20(29-22(27-18)30-7-9-31-10-8-30)26-15-11-14-3-1-2-4-17(14)25-13-15;1-13(2)32-21(30)29-5-3-4-14(12-29)33-17-10-16(15-11-24-19(23)27-18(15)22)25-20(26-17)28-6-8-31-9-7-28;1-14(28)16-4-2-3-5-17(16)24-20-12-18(15-6-7-19(22)23-13-15)25-21(26-20)27-8-10-29-11-9-27;21-15-2-1-3-17-14(15)12-24-28(17)19-10-16(13-4-5-18(22)23-11-13)25-20(26-19)27-6-8-29-9-7-27;1-31(28,29)26-18-12(3-2-4-22-18)15-10-16(13-11-23-17(21)9-14(13)20)25-19(24-15)27-5-7-30-8-6-27/h1-6,11-13H,7-10H2,(H2,24,28)(H,26,27,29);10-11,13-14H,3-9,12H2,1-2H3,(H4,22,23,24,27);2-7,12-13H,8-11H2,1H3,(H2,22,23)(H,24,25,26);1-5,10-12H,6-9,21H2,(H2,22,23);2-4,9-11H,5-8H2,1H3,(H2,21,23)(H,22,26)/t;14-;;;/m.0.../s1
InChIKeyUORCMBMBTXDQSX-ONKSPNTESA-N
XLogP11.54
TPSA620.40 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds22
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002116.79
LogP ≤ 511.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 161150970) is N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(=O)c1ccccc1Nc1cc(-c2ccc(N)nc2)nc(N2CCOCC2)n1.CC(C)OC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1.CS(=O)(=O)Nc1ncccc1-c1cc(-c2cnc(N)cc2Cl)nc(N2CCOCC2)n1.Nc1ccc(-c2cc(-n3ncc4c(N)cccc43)nc(N3CCOCC3)n2)cn1.Nc1ccc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c(F)n1.
What is the InChIKey of N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is UORCMBMBTXDQSX-ONKSPNTESA-N. The full InChI is InChI=1S/C22H20FN7O.C21H30N8O4.C21H22N6O2.C20H20N8O.C19H20ClN7O3S/c23-21-16(5-6-19(24)28-21)18-12-20(29-22(27-18)30-7-9-31-10-8-30)26-15-11-14-3-1-2-4-17(14)25-13-15;1-13(2)32-21(30)29-5-3-4-14(12-29)33-17-10-16(15-11-24-19(23)27-18(15)22)25-20(26-17)28-6-8-31-9-7-28;1-14(28)16-4-2-3-5-17(16)24-20-12-18(15-6-7-19(22)23-13-15)25-21(26-20)27-8-10-29-11-9-27;21-15-2-1-3-17-14(15)12-24-28(17)19-10-16(13-4-5-18(22)23-11-13)25-20(26-19)27-6-8-29-9-7-27;1-31(28,29)26-18-12(3-2-4-22-18)15-10-16(13-11-23-17(21)9-14(13)20)25-19(24-15)27-5-7-30-8-6-27/h1-6,11-13H,7-10H2,(H2,24,28)(H,26,27,29);10-11,13-14H,3-9,12H2,1-2H3,(H4,22,23,24,27);2-7,12-13H,8-11H2,1H3,(H2,22,23)(H,24,25,26);1-5,10-12H,6-9,21H2,(H2,22,23);2-4,9-11H,5-8H2,1H3,(H2,21,23)(H,22,26)/t;14-;;;/m.0.../s1.
What are the key properties of N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 2116.79 g/mol, XLogP of 11.54, 22 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 161150970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).