3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate

C206H251Cl7F6N38O21 — CID 158995057

IUPAC3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate
SMILESC=C(C)/C(=C(/C)O)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(/C=C(\OC)C2CCN(C(=O)OC)CC2)c1C.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4ccnc(OC)c4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(C#N)=CN)c(C)c(N3Cc4cccnc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(C)=C(N)C#N)c(C)c(N3Cc4cncnc4C3)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CN(C(O)C(F)(F)F)C3)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CN(C2CC2)C3)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CN([C@H](C)C(F)(F)F)C3)c1C
InChIInChI=1S/C32H42ClN3O6.C30H39ClF3N5O2.C30H40ClN5O2.C29H37ClF3N5O3.C29H32ClN5O4.C28H31ClN8O2.C28H30ClN7O2/c1-8-9-23(38)18-42-24-10-11-26(33)25(16-24)31-34-27(20(4)30(35-31)29(19(2)3)21(5)37)17-28(40-6)22-12-14-36(15-13-22)32(39)41-7;1-7-8-21(40)12-41-22-9-10-24(31)23(11-22)27-36-26(25(17(2)3)19(5)35)18(4)28(37-27)39-15-29(16-39)13-38(14-29)20(6)30(32,33)34;1-6-7-22(37)13-38-23-10-11-25(31)24(12-23)28-33-27(26(18(2)3)20(5)32)19(4)29(34-28)36-16-30(17-36)14-35(15-30)21-8-9-21;1-6-7-19(39)11-41-20-8-9-22(30)21(10-20)25-35-24(23(16(2)3)18(5)34)17(4)26(36-25)37-12-28(13-37)14-38(15-28)27(40)29(31,32)33;1-6-7-20(36)15-38-21-8-9-24(30)22(12-21)27-32-26(25-17(3)34-39-18(25)4)16(2)28(33-27)35-13-19-10-11-31-29(37-5)23(19)14-35;1-5-6-19(38)14-39-20-7-8-22(29)21(9-20)27-35-26(25(32-4)16(2)23(31)10-30)17(3)28(36-27)37-12-18-11-33-15-34-24(18)13-37;1-4-6-20(37)16-38-21-8-9-23(29)22(11-21)27-34-25(26(32-3)19(12-30)13-31)17(2)28(35-27)36-14-18-7-5-10-33-24(18)15-36/h10-11,16-17,22-23,37-38H,2,8-9,12-15,18H2,1,3-7H3;9-11,20-21,35,40H,7-8,12-16H2,1-6H3;10-12,21-22,32,37H,6-9,13-17H2,1-5H3;8-10,19,27,34,39-40H,6-7,11-15H2,1-5H3;8-12,20,36H,6-7,13-15H2,1-5H3;7-9,11,15,19,38H,5-6,12-14,31H2,1-4H3;5,7-12,20,37H,4,6,14-16,30H2,1-3H3/b28-17-,29-21+;35-19+;32-20+;34-18+;;23-16?,32-25+;19-12?,32-26+/t23-;20-,21-;22-;19-,27?;20-;19-;20-/m1111111/s1
InChIKeyXREGDVZAQMMWMB-MZISZFIMSA-N
MW3957.68 g/mol
LogP39.09
Rot. Bonds68

About 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate

3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate (PubChem CID 158995057) has the molecular formula C206H251Cl7F6N38O21 and a molecular weight of 3957.68 g/mol. Its IUPAC name is 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate
PubChem CID158995057
Molecular FormulaC206H251Cl7F6N38O21
Molecular Weight3957.68 g/mol
Exact Mass3951.75
IUPAC Name3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate
SMILESC=C(C)/C(=C(/C)O)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(/C=C(\OC)C2CCN(C(=O)OC)CC2)c1C.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4ccnc(OC)c4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(C#N)=CN)c(C)c(N3Cc4cccnc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(C)=C(N)C#N)c(C)c(N3Cc4cncnc4C3)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CN(C(O)C(F)(F)F)C3)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CN(C2CC2)C3)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CN([C@H](C)C(F)(F)F)C3)c1C
InChIInChI=1S/C32H42ClN3O6.C30H39ClF3N5O2.C30H40ClN5O2.C29H37ClF3N5O3.C29H32ClN5O4.C28H31ClN8O2.C28H30ClN7O2/c1-8-9-23(38)18-42-24-10-11-26(33)25(16-24)31-34-27(20(4)30(35-31)29(19(2)3)21(5)37)17-28(40-6)22-12-14-36(15-13-22)32(39)41-7;1-7-8-21(40)12-41-22-9-10-24(31)23(11-22)27-36-26(25(17(2)3)19(5)35)18(4)28(37-27)39-15-29(16-39)13-38(14-29)20(6)30(32,33)34;1-6-7-22(37)13-38-23-10-11-25(31)24(12-23)28-33-27(26(18(2)3)20(5)32)19(4)29(34-28)36-16-30(17-36)14-35(15-30)21-8-9-21;1-6-7-19(39)11-41-20-8-9-22(30)21(10-20)25-35-24(23(16(2)3)18(5)34)17(4)26(36-25)37-12-28(13-37)14-38(15-28)27(40)29(31,32)33;1-6-7-20(36)15-38-21-8-9-24(30)22(12-21)27-32-26(25-17(3)34-39-18(25)4)16(2)28(33-27)35-13-19-10-11-31-29(37-5)23(19)14-35;1-5-6-19(38)14-39-20-7-8-22(29)21(9-20)27-35-26(25(32-4)16(2)23(31)10-30)17(3)28(36-27)37-12-18-11-33-15-34-24(18)13-37;1-4-6-20(37)16-38-21-8-9-23(29)22(11-21)27-34-25(26(32-3)19(12-30)13-31)17(2)28(35-27)36-14-18-7-5-10-33-24(18)15-36/h10-11,16-17,22-23,37-38H,2,8-9,12-15,18H2,1,3-7H3;9-11,20-21,35,40H,7-8,12-16H2,1-6H3;10-12,21-22,32,37H,6-9,13-17H2,1-5H3;8-10,19,27,34,39-40H,6-7,11-15H2,1-5H3;8-12,20,36H,6-7,13-15H2,1-5H3;7-9,11,15,19,38H,5-6,12-14,31H2,1-4H3;5,7-12,20,37H,4,6,14-16,30H2,1-3H3/b28-17-,29-21+;35-19+;32-20+;34-18+;;23-16?,32-25+;19-12?,32-26+/t23-;20-,21-;22-;19-,27?;20-;19-;20-/m1111111/s1
InChIKeyXREGDVZAQMMWMB-MZISZFIMSA-N
XLogP39.09
TPSA777.78 Ų
H-Bond Donors14
H-Bond Acceptors58
Rotatable Bonds68
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003957.68
LogP ≤ 539.09
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1058

Analyze 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate with MolForge

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What is the IUPAC name of 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate?
The IUPAC name of 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate (CID 158995057) is 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate?
The canonical SMILES for 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate is C=C(C)/C(=C(/C)O)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(/C=C(\OC)C2CCN(C(=O)OC)CC2)c1C.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4ccnc(OC)c4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(C#N)=CN)c(C)c(N3Cc4cccnc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(/C(=N/C)C(C)=C(N)C#N)c(C)c(N3Cc4cncnc4C3)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CN(C(O)C(F)(F)F)C3)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CN(C2CC2)C3)c1C.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(C2)CN([C@H](C)C(F)(F)F)C3)c1C.
What is the InChIKey of 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate?
The InChIKey is XREGDVZAQMMWMB-MZISZFIMSA-N. The full InChI is InChI=1S/C32H42ClN3O6.C30H39ClF3N5O2.C30H40ClN5O2.C29H37ClF3N5O3.C29H32ClN5O4.C28H31ClN8O2.C28H30ClN7O2/c1-8-9-23(38)18-42-24-10-11-26(33)25(16-24)31-34-27(20(4)30(35-31)29(19(2)3)21(5)37)17-28(40-6)22-12-14-36(15-13-22)32(39)41-7;1-7-8-21(40)12-41-22-9-10-24(31)23(11-22)27-36-26(25(17(2)3)19(5)35)18(4)28(37-27)39-15-29(16-39)13-38(14-29)20(6)30(32,33)34;1-6-7-22(37)13-38-23-10-11-25(31)24(12-23)28-33-27(26(18(2)3)20(5)32)19(4)29(34-28)36-16-30(17-36)14-35(15-30)21-8-9-21;1-6-7-19(39)11-41-20-8-9-22(30)21(10-20)25-35-24(23(16(2)3)18(5)34)17(4)26(36-25)37-12-28(13-37)14-38(15-28)27(40)29(31,32)33;1-6-7-20(36)15-38-21-8-9-24(30)22(12-21)27-32-26(25-17(3)34-39-18(25)4)16(2)28(33-27)35-13-19-10-11-31-29(37-5)23(19)14-35;1-5-6-19(38)14-39-20-7-8-22(29)21(9-20)27-35-26(25(32-4)16(2)23(31)10-30)17(3)28(36-27)37-12-18-11-33-15-34-24(18)13-37;1-4-6-20(37)16-38-21-8-9-23(29)22(11-21)27-34-25(26(32-3)19(12-30)13-31)17(2)28(35-27)36-14-18-7-5-10-33-24(18)15-36/h10-11,16-17,22-23,37-38H,2,8-9,12-15,18H2,1,3-7H3;9-11,20-21,35,40H,7-8,12-16H2,1-6H3;10-12,21-22,32,37H,6-9,13-17H2,1-5H3;8-10,19,27,34,39-40H,6-7,11-15H2,1-5H3;8-12,20,36H,6-7,13-15H2,1-5H3;7-9,11,15,19,38H,5-6,12-14,31H2,1-4H3;5,7-12,20,37H,4,6,14-16,30H2,1-3H3/b28-17-,29-21+;35-19+;32-20+;34-18+;;23-16?,32-25+;19-12?,32-26+/t23-;20-,21-;22-;19-,27?;20-;19-;20-/m1111111/s1.
What are the key properties of 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate?
3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate has a molecular weight of 3957.68 g/mol, XLogP of 39.09, 68 rotatable bonds, 14 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[C-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methylpyrimidin-4-yl]-N-methylcarbonimidoyl]prop-2-enenitrile;2-amino-4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-4-yl]-3-methyl-4-methyliminobut-2-enenitrile;(2R)-1-[4-chloro-3-[4-(6-cyclopropyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-(4-imino-2-methylpent-2-en-3-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methoxy-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-(2,2,2-trifluoro-1-hydroxyethyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;(2R)-1-[4-chloro-3-[4-(4-imino-2-methylpent-2-en-3-yl)-5-methyl-6-[2-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol;methyl 4-[(Z)-2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-[(3E)-4-hydroxy-2-methylpenta-1,3-dien-3-yl]-5-methylpyrimidin-4-yl]-1-methoxyethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 158995057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).