(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C228H274Cl12F2N46O20S — CID 157205400

About (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 157205400) has the molecular formula C228H274Cl12F2N46O20S and a molecular weight of 4474.50 g/mol. Its IUPAC name is (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 157205400
• Molecular Formula: C228H274Cl12F2N46O20S
• Molecular Weight: 4474.50 g/mol
• Exact Mass: 4465.78
• IUPAC Name: (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(CC(C)(F)F)CC3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccc(C)c4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(Cl)=CN)c(C)c(N3CC4=C(CN(C(=O)OC)C4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(Cl)=CN)c(C)c(N3Cc4cnc(N5CCC5)nc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(Cl)=CN)c(C)c(N3Cc4nccnc4C3)n2)c1.[H]/N=C(Cl)/C(C)=C(\NC)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2Cc3cccnc3C2)c1C.[H]/N=C(Cl)/C(C)=C(\NC)c1nc(-c2cccc(OC[C@H](O)CCC)c2)nc(N2Cc3cccnc3C2)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CCC(SC)CC3)C2)c1C
• InChI: InChI=1S/C31H43ClN4O2S.C30H33ClN4O3.C29H34Cl2N8O2.C28H34Cl2N6O4.C28H32Cl2N6O2.C28H36ClF2N5O3.C28H33ClN6O2.C26H29Cl2N7O2/c1-7-8-22(37)16-38-23-9-10-26(32)25(15-23)29-34-28(27(19(2)3)21(5)33)20(4)30(35-29)36-17-31(18-36)13-11-24(39-6)12-14-31;1-6-8-22(36)16-37-23-11-12-26(31)24(13-23)29-32-28(27-19(4)34-38-20(27)5)18(3)30(33-29)35-14-21-10-7-9-17(2)25(21)15-35;1-4-6-19(40)16-41-20-7-8-22(30)21(11-20)27-36-25(26(33-3)23(31)12-32)17(2)28(37-27)39-14-18-13-34-29(35-24(18)15-39)38-9-5-10-38;1-5-6-19(37)15-40-20-7-8-22(29)21(9-20)26-33-24(25(32-3)23(30)10-31)16(2)27(34-26)35-11-17-13-36(28(38)39-4)14-18(17)12-35;1-5-7-19(37)15-38-20-9-10-22(29)21(12-20)27-34-25(24(32-4)16(2)26(30)31)17(3)28(35-27)36-13-18-8-6-11-33-23(18)14-36;1-6-7-20(37)15-38-21-8-9-23(29)22(14-21)26-32-25(24-18(3)34-39-19(24)4)17(2)27(33-26)36-12-10-35(11-13-36)16-28(5,30)31;1-5-8-21(36)16-37-22-11-6-9-19(13-22)27-33-25(24(31-4)17(2)26(29)30)18(3)28(34-27)35-14-20-10-7-12-32-23(20)15-35;1-4-5-16(36)14-37-17-6-7-19(27)18(10-17)25-33-23(24(30-3)20(28)11-29)15(2)26(34-25)35-12-21-22(13-35)32-9-8-31-21/h9-10,15,22,24,33,37H,7-8,11-14,16-18H2,1-6H3;7,9-13,22,36H,6,8,14-16H2,1-5H3;7-8,11-13,19,40H,4-6,9-10,14-16,32H2,1-3H3;7-10,19,37H,5-6,11-15,31H2,1-4H3;6,8-12,19,31-32,37H,5,7,13-15H2,1-4H3;8-9,14,20,37H,6-7,10-13,15-16H2,1-5H3;6-7,9-13,21,30-31,36H,5,8,14-16H2,1-4H3;6-11,16,36H,4-5,12-14,29H2,1-3H3/b33-21+;;23-12?,33-26+;23-10?,32-25+;24-16-,31-26-;;24-17-,30-26-;20-11?,30-24+/t2*22-;3*19-;20-;21-;16-/m11111111/s1
• InChIKey: MTTZEQZIHVLRMZ-DQFGJXSKSA-N
• XLogP: 44.17
• TPSA: 844.01 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 66
• Rotatable Bonds: 76
• Heavy Atoms: 309
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4474.50
LogP ≤ 5	44.17
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	66

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 157205400) is (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(CC(C)(F)F)CC3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cccc(C)c4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(Cl)=CN)c(C)c(N3CC4=C(CN(C(=O)OC)C4)C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(Cl)=CN)c(C)c(N3Cc4cnc(N5CCC5)nc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(Cl)=CN)c(C)c(N3Cc4nccnc4C3)n2)c1.[H]/N=C(Cl)/C(C)=C(\NC)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2Cc3cccnc3C2)c1C.[H]/N=C(Cl)/C(C)=C(\NC)c1nc(-c2cccc(OC[C@H](O)CCC)c2)nc(N2Cc3cccnc3C2)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CCC(SC)CC3)C2)c1C.

What is the InChIKey of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is MTTZEQZIHVLRMZ-DQFGJXSKSA-N. The full InChI is InChI=1S/C31H43ClN4O2S.C30H33ClN4O3.C29H34Cl2N8O2.C28H34Cl2N6O4.C28H32Cl2N6O2.C28H36ClF2N5O3.C28H33ClN6O2.C26H29Cl2N7O2/c1-7-8-22(37)16-38-23-9-10-26(32)25(15-23)29-34-28(27(19(2)3)21(5)33)20(4)30(35-29)36-17-31(18-36)13-11-24(39-6)12-14-31;1-6-8-22(36)16-37-23-11-12-26(31)24(13-23)29-32-28(27-19(4)34-38-20(27)5)18(3)30(33-29)35-14-21-10-7-9-17(2)25(21)15-35;1-4-6-19(40)16-41-20-7-8-22(30)21(11-20)27-36-25(26(33-3)23(31)12-32)17(2)28(37-27)39-14-18-13-34-29(35-24(18)15-39)38-9-5-10-38;1-5-6-19(37)15-40-20-7-8-22(29)21(9-20)26-33-24(25(32-3)23(30)10-31)16(2)27(34-26)35-11-17-13-36(28(38)39-4)14-18(17)12-35;1-5-7-19(37)15-38-20-9-10-22(29)21(12-20)27-34-25(24(32-4)16(2)26(30)31)17(3)28(35-27)36-13-18-8-6-11-33-23(18)14-36;1-6-7-20(37)15-38-21-8-9-23(29)22(14-21)26-32-25(24-18(3)34-39-19(24)4)17(2)27(33-26)36-12-10-35(11-13-36)16-28(5,30)31;1-5-8-21(36)16-37-22-11-6-9-19(13-22)27-33-25(24(31-4)17(2)26(29)30)18(3)28(34-27)35-14-20-10-7-12-32-23(20)15-35;1-4-5-16(36)14-37-17-6-7-19(27)18(10-17)25-33-23(24(30-3)20(28)11-29)15(2)26(34-25)35-12-21-22(13-35)32-9-8-31-21/h9-10,15,22,24,33,37H,7-8,11-14,16-18H2,1-6H3;7,9-13,22,36H,6,8,14-16H2,1-5H3;7-8,11-13,19,40H,4-6,9-10,14-16,32H2,1-3H3;7-10,19,37H,5-6,11-15,31H2,1-4H3;6,8-12,19,31-32,37H,5,7,13-15H2,1-4H3;8-9,14,20,37H,6-7,10-13,15-16H2,1-5H3;6-7,9-13,21,30-31,36H,5,8,14-16H2,1-4H3;6-11,16,36H,4-5,12-14,29H2,1-3H3/b33-21+;;23-12?,33-26+;23-10?,32-25+;24-16-,31-26-;;24-17-,30-26-;20-11?,30-24+/t2*22-;3*19-;20-;21-;16-/m11111111/s1.

What are the key properties of (2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-[2-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 4474.50 g/mol, XLogP of 44.17, 76 rotatable bonds, 16 hydrogen bond donors, and 66 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-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-[4-(2,2-difluoropropyl)piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(4-methyl-1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-(7-methylsulfanyl-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol;(Z)-3-[6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[3-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-2-methyl-3-(methylamino)prop-2-enimidoyl chloride;methyl 2-[6-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 157205400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).