tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride

C84H90ClF6N21O16 — CID 158595979

IUPACtert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCNCC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.Cl.O=C(O)CO
InChIInChI=1S/C30H33F2N7O5.C27H27F2N7O5.C25H25F2N7O3.C2H4O3.ClH/c1-29(2,3)44-28(41)39-12-11-23(30(31,32)16-39)43-22-9-7-18(13-19(22)15-33)21-14-25(35-17-34-21)36-24-10-8-20(26(37-24)42-6)27(40)38(4)5;1-35(2)26(39)18-5-7-22(34-25(18)40-3)33-23-11-19(31-15-32-23)16-4-6-20(17(10-16)12-30)41-21-8-9-36(24(38)13-37)14-27(21,28)29;1-34(2)24(35)17-5-7-21(33-23(17)36-3)32-22-11-18(30-14-31-22)15-4-6-19(16(10-15)12-28)37-20-8-9-29-13-25(20,26)27;3-1-2(4)5;/h7-10,13-14,17,23H,11-12,16H2,1-6H3,(H,34,35,36,37);4-7,10-11,15,21,37H,8-9,13-14H2,1-3H3,(H,31,32,33,34);4-7,10-11,14,20,29H,8-9,13H2,1-3H3,(H,30,31,32,33);3H,1H2,(H,4,5);1H
InChIKeyMLHWYZGZIKOROF-UHFFFAOYSA-N
MW1799.22 g/mol
LogP10.08
Rot. Bonds23

About tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride

tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride (PubChem CID 158595979) has the molecular formula C84H90ClF6N21O16 and a molecular weight of 1799.22 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride
PubChem CID158595979
Molecular FormulaC84H90ClF6N21O16
Molecular Weight1799.22 g/mol
Exact Mass1797.65
IUPAC Nametert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCNCC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.Cl.O=C(O)CO
InChIInChI=1S/C30H33F2N7O5.C27H27F2N7O5.C25H25F2N7O3.C2H4O3.ClH/c1-29(2,3)44-28(41)39-12-11-23(30(31,32)16-39)43-22-9-7-18(13-19(22)15-33)21-14-25(35-17-34-21)36-24-10-8-20(26(37-24)42-6)27(40)38(4)5;1-35(2)26(39)18-5-7-22(34-25(18)40-3)33-23-11-19(31-15-32-23)16-4-6-20(17(10-16)12-30)41-21-8-9-36(24(38)13-37)14-27(21,28)29;1-34(2)24(35)17-5-7-21(33-23(17)36-3)32-22-11-18(30-14-31-22)15-4-6-19(16(10-15)12-28)37-20-8-9-29-13-25(20,26)27;3-1-2(4)5;/h7-10,13-14,17,23H,11-12,16H2,1-6H3,(H,34,35,36,37);4-7,10-11,15,21,37H,8-9,13-14H2,1-3H3,(H,31,32,33,34);4-7,10-11,14,20,29H,8-9,13H2,1-3H3,(H,30,31,32,33);3H,1H2,(H,4,5);1H
InChIKeyMLHWYZGZIKOROF-UHFFFAOYSA-N
XLogP10.08
TPSA479.42 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001799.22
LogP ≤ 510.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Analyze tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride?
The IUPAC name of tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride (CID 158595979) is tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.COc1nc(Nc2cc(-c3ccc(OC4CCNCC4(F)F)c(C#N)c3)ncn2)ccc1C(=O)N(C)C.Cl.O=C(O)CO.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride?
The InChIKey is MLHWYZGZIKOROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O5.C27H27F2N7O5.C25H25F2N7O3.C2H4O3.ClH/c1-29(2,3)44-28(41)39-12-11-23(30(31,32)16-39)43-22-9-7-18(13-19(22)15-33)21-14-25(35-17-34-21)36-24-10-8-20(26(37-24)42-6)27(40)38(4)5;1-35(2)26(39)18-5-7-22(34-25(18)40-3)33-23-11-19(31-15-32-23)16-4-6-20(17(10-16)12-30)41-21-8-9-36(24(38)13-37)14-27(21,28)29;1-34(2)24(35)17-5-7-21(33-23(17)36-3)32-22-11-18(30-14-31-22)15-4-6-19(16(10-15)12-28)37-20-8-9-29-13-25(20,26)27;3-1-2(4)5;/h7-10,13-14,17,23H,11-12,16H2,1-6H3,(H,34,35,36,37);4-7,10-11,15,21,37H,8-9,13-14H2,1-3H3,(H,31,32,33,34);4-7,10-11,14,20,29H,8-9,13H2,1-3H3,(H,30,31,32,33);3H,1H2,(H,4,5);1H.
What are the key properties of tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride?
tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride has a molecular weight of 1799.22 g/mol, XLogP of 10.08, 23 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[6-[[5-(dimethylcarbamoyl)-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate;6-[[6-[3-cyano-4-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;6-[[6-[3-cyano-4-(3,3-difluoropiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]-2-methoxy-N,N-dimethylpyridine-3-carboxamide;2-hydroxyacetic acid;hydrochloride is sourced from PubChem (CID 158595979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).