(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol

C233H280Cl9F3N46O25 — CID 161461208

About (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol

(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (PubChem CID 161461208) has the molecular formula C233H280Cl9F3N46O25 and a molecular weight of 4501.17 g/mol. Its IUPAC name is (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
• PubChem CID: 161461208
• Molecular Formula: C233H280Cl9F3N46O25
• Molecular Weight: 4501.17 g/mol
• Exact Mass: 4493.92
• IUPAC Name: (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4nc(OC)nc(OC)c4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4nccc(N(C)C)c4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(C#N)=CN)c(C)c(N3Cc4cncnc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(Cl)=CN)c(C)c(N3Cc4cnc(OC)nc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(=O)CC)=C(C)N)c(C)c(N3Cc4cccnc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC4(CC(C(=O)N(C)C)C4)C3)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CC(OC)(C(F)(F)F)C3)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CCC(C#N)CC3)C2)c1C
• InChI: InChI=1S/C31H40ClN5O2.C30H38ClF3N4O3.C30H35ClN6O3.C30H40ClN5O4.C29H33ClN6O5.C29H34ClN5O3.C27H31Cl2N7O3.C27H29ClN8O2/c1-6-7-23(38)16-39-24-8-9-26(32)25(14-24)29-35-28(27(19(2)3)21(5)34)20(4)30(36-29)37-17-31(18-37)12-10-22(15-33)11-13-31;1-7-8-20(39)12-41-21-9-10-23(31)22(11-21)26-36-25(24(17(2)3)19(5)35)18(4)27(37-26)38-15-28(16-38)13-29(14-28,40-6)30(32,33)34;1-7-8-20(38)16-39-21-9-10-24(31)22(13-21)29-33-28(27-18(3)35-40-19(27)4)17(2)30(34-29)37-14-23-25(15-37)32-12-11-26(23)36(5)6;1-7-8-21(38)14-40-22-9-10-24(31)23(11-22)27-33-26(25(18(3)32)19(4)37)17(2)28(34-27)36-15-30(16-36)12-20(13-30)29(39)35(5)6;1-7-8-18(37)14-40-19-9-10-22(30)20(11-19)26-32-25(24-16(3)35-41-17(24)4)15(2)27(33-26)36-12-21-23(13-36)31-29(39-6)34-28(21)38-5;1-5-8-20(36)16-38-21-10-11-23(30)22(13-21)28-33-27(26(18(4)31)25(37)6-2)17(3)29(34-28)35-14-19-9-7-12-32-24(19)15-35;1-5-6-17(37)14-39-18-7-8-20(28)19(9-18)25-34-23(24(31-3)21(29)10-30)15(2)26(35-25)36-12-16-11-32-27(38-4)33-22(16)13-36;1-4-5-19(37)14-38-20-6-7-22(28)21(8-20)26-34-24(25(31-3)17(9-29)10-30)16(2)27(35-26)36-12-18-11-32-15-33-23(18)13-36/h8-9,14,22-23,34,38H,6-7,10-13,16-18H2,1-5H3;9-11,20,35,39H,7-8,12-16H2,1-6H3;9-13,20,38H,7-8,14-16H2,1-6H3;9-11,20-21,38H,7-8,12-16,32H2,1-6H3;9-11,18,37H,7-8,12-14H2,1-6H3;7,9-13,20,36H,5-6,8,14-16,31H2,1-4H3;7-11,17,37H,5-6,12-14,30H2,1-4H3;6-9,11,15,19,37H,4-5,12-14,29H2,1-3H3/b34-21+;35-19+;;;;;21-10?,31-24+;17-9?,31-25+/t23-;2*20-;21-;18-;20-;17-;19-/m11111111/s1
• InChIKey: CYJPEMNWZWFYSV-OXXAOJMBSA-N
• XLogP: 42.79
• TPSA: 941.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 70
• Rotatable Bonds: 77
• Heavy Atoms: 316
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4501.17
LogP ≤ 5	42.79
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	70

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The IUPAC name of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol (CID 161461208) is (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol.

What is the SMILES notation for (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The canonical SMILES for (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4nc(OC)nc(OC)c4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4nccc(N(C)C)c4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(C#N)=CN)c(C)c(N3Cc4cncnc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(Cl)=CN)c(C)c(N3Cc4cnc(OC)nc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(=O)CC)=C(C)N)c(C)c(N3Cc4cccnc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC4(CC(C(=O)N(C)C)C4)C3)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CC(OC)(C(F)(F)F)C3)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CCC(C#N)CC3)C2)c1C.

What is the InChIKey of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

The InChIKey is CYJPEMNWZWFYSV-OXXAOJMBSA-N. The full InChI is InChI=1S/C31H40ClN5O2.C30H38ClF3N4O3.C30H35ClN6O3.C30H40ClN5O4.C29H33ClN6O5.C29H34ClN5O3.C27H31Cl2N7O3.C27H29ClN8O2/c1-6-7-23(38)16-39-24-8-9-26(32)25(14-24)29-35-28(27(19(2)3)21(5)34)20(4)30(36-29)37-17-31(18-37)12-10-22(15-33)11-13-31;1-7-8-20(39)12-41-21-9-10-23(31)22(11-21)26-36-25(24(17(2)3)19(5)35)18(4)27(37-26)38-15-28(16-38)13-29(14-28,40-6)30(32,33)34;1-7-8-20(38)16-39-21-9-10-24(31)22(13-21)29-33-28(27-18(3)35-40-19(27)4)17(2)30(34-29)37-14-23-25(15-37)32-12-11-26(23)36(5)6;1-7-8-21(38)14-40-22-9-10-24(31)23(11-22)27-33-26(25(18(3)32)19(4)37)17(2)28(34-27)36-15-30(16-36)12-20(13-30)29(39)35(5)6;1-7-8-18(37)14-40-19-9-10-22(30)20(11-19)26-32-25(24-16(3)35-41-17(24)4)15(2)27(33-26)36-12-21-23(13-36)31-29(39-6)34-28(21)38-5;1-5-8-20(36)16-38-21-10-11-23(30)22(13-21)28-33-27(26(18(4)31)25(37)6-2)17(3)29(34-28)35-14-19-9-7-12-32-24(19)15-35;1-5-6-17(37)14-39-18-7-8-20(28)19(9-18)25-34-23(24(31-3)21(29)10-30)15(2)26(35-25)36-12-16-11-32-27(38-4)33-22(16)13-36;1-4-5-19(37)14-38-20-6-7-22(28)21(8-20)26-34-24(25(31-3)17(9-29)10-30)16(2)27(35-26)36-12-18-11-32-15-33-23(18)13-36/h8-9,14,22-23,34,38H,6-7,10-13,16-18H2,1-5H3;9-11,20,35,39H,7-8,12-16H2,1-6H3;9-13,20,38H,7-8,14-16H2,1-6H3;9-11,20-21,38H,7-8,12-16,32H2,1-6H3;9-11,18,37H,7-8,12-14H2,1-6H3;7,9-13,20,36H,5-6,8,14-16,31H2,1-4H3;7-11,17,37H,5-6,12-14,30H2,1-4H3;6-9,11,15,19,37H,4-5,12-14,29H2,1-3H3/b34-21+;35-19+;;;;;21-10?,31-24+;17-9?,31-25+/t23-;2*20-;21-;18-;20-;17-;19-/m11111111/s1.

What are the key properties of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol?

(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol has a molecular weight of 4501.17 g/mol, XLogP of 42.79, 77 rotatable bonds, 14 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;5-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]hex-4-en-3-one;3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2-azaspiro[3.3]heptane-6-carboxamide;(2R)-1-[4-chloro-3-[4-(2,4-dimethoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(dimethylamino)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-4-yl]-2-azaspiro[3.5]nonane-7-carbonitrile;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-6-[6-methoxy-6-(trifluoromethyl)-2-azaspiro[3.3]heptan-2-yl]-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 161461208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).