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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate

C173H209Cl6F4N35O21 — CID 161251923

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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 161251923) has the molecular formula C173H209Cl6F4N35O21 and a molecular weight of 3403.51 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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 161251923
• Molecular Formula: C173H209Cl6F4N35O21
• Molecular Weight: 3403.51 g/mol
• Exact Mass: 3398.44
• IUPAC Name: 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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)OCC(C)F)CC3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnn(C(CC)CO)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#N)=CN)c(C)c(N3Cc4cncnc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC4(CC(OCC)C4)C3)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CCN(CC(F)(F)F)C(=O)O3)C2)c1C
• InChI: InChI=1S/C30H37ClF3N5O4.C30H37ClN6O4.C29H37ClFN5O5.C29H39ClN4O4.C28H30ClN7O2.C27H29ClN8O2/c1-6-7-20(40)13-42-21-8-9-23(31)22(12-21)26-36-25(24(17(2)3)19(5)35)18(4)27(37-26)39-14-29(15-39)10-11-38(28(41)43-29)16-30(32,33)34;1-6-8-22(39)16-40-23-9-10-25(31)24(11-23)29-33-28(27-18(4)35-41-19(27)5)17(3)30(34-29)36-13-20-12-32-37(26(20)14-36)21(7-2)15-38;1-6-7-21(37)16-39-22-8-9-24(30)23(14-22)27-32-26(25-19(4)34-41-20(25)5)18(3)28(33-27)35-10-12-36(13-11-35)29(38)40-15-17(2)31;1-6-8-20(36)14-38-21-9-10-24(30)23(11-21)27-32-26(25(18(4)31)19(5)35)17(3)28(33-27)34-15-29(16-34)12-22(13-29)37-7-2;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;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/h8-9,12,20,35,40H,6-7,10-11,13-16H2,1-5H3;9-12,21-22,38-39H,6-8,13-16H2,1-5H3;8-9,14,17,21,37H,6-7,10-13,15-16H2,1-5H3;9-11,20,22,36H,6-8,12-16,31H2,1-5H3;5,7-12,20,37H,4,6,14-16,30H2,1-3H3;6-9,11,15,19,37H,4-5,12-14,29H2,1-3H3/b35-19+;;;;19-12?,32-26+;17-9?,31-25+/t20-;21?,22-;17?,21-;2*20-;19-/m111111/s1
• InChIKey: BOGDOGUFAWDWSY-GIYYAOCKSA-N
• XLogP: 30.57
• TPSA: 739.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 54
• Rotatable Bonds: 60
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3403.51
LogP ≤ 5	30.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 161251923) 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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)OCC(C)F)CC3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnn(C(CC)CO)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#N)=CN)c(C)c(N3Cc4cncnc4C3)n2)c1.CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(C(C(C)=O)=C(C)N)c(C)c(N3CC4(CC(OCC)C4)C3)n2)c1.[H]/N=C(\C)C(=C(C)C)c1nc(-c2cc(OC[C@H](O)CCC)ccc2Cl)nc(N2CC3(CCN(CC(F)(F)F)C(=O)O3)C2)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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is BOGDOGUFAWDWSY-GIYYAOCKSA-N. The full InChI is InChI=1S/C30H37ClF3N5O4.C30H37ClN6O4.C29H37ClFN5O5.C29H39ClN4O4.C28H30ClN7O2.C27H29ClN8O2/c1-6-7-20(40)13-42-21-8-9-23(31)22(12-21)26-36-25(24(17(2)3)19(5)35)18(4)27(37-26)39-14-29(15-39)10-11-38(28(41)43-29)16-30(32,33)34;1-6-8-22(39)16-40-23-9-10-25(31)24(11-23)29-33-28(27-18(4)35-41-19(27)5)17(3)30(34-29)36-13-20-12-32-37(26(20)14-36)21(7-2)15-38;1-6-7-21(37)16-39-22-8-9-24(30)23(14-22)27-32-26(25-19(4)34-41-20(25)5)18(3)28(33-27)35-10-12-36(13-11-35)29(38)40-15-17(2)31;1-6-8-20(36)14-38-21-9-10-24(30)23(11-21)27-32-26(25(18(4)31)19(5)35)17(3)28(33-27)34-15-29(16-34)12-22(13-29)37-7-2;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;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/h8-9,12,20,35,40H,6-7,10-11,13-16H2,1-5H3;9-12,21-22,38-39H,6-8,13-16H2,1-5H3;8-9,14,17,21,37H,6-7,10-13,15-16H2,1-5H3;9-11,20,22,36H,6-8,12-16,31H2,1-5H3;5,7-12,20,37H,4,6,14-16,30H2,1-3H3;6-9,11,15,19,37H,4-5,12-14,29H2,1-3H3/b35-19+;;;;19-12?,32-26+;17-9?,31-25+/t20-;21?,22-;17?,21-;2*20-;19-/m111111/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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 3403.51 g/mol, XLogP of 30.57, 60 rotatable bonds, 11 hydrogen bond donors, and 54 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;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;4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(6-ethoxy-2-azaspiro[3.3]heptan-2-yl)-5-methylpyrimidin-4-yl]pent-3-en-2-one;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[1-(1-hydroxybutan-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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]-7-(2,2,2-trifluoroethyl)-5-oxa-2,7-diazaspiro[3.5]nonan-6-one;2-fluoropropyl 4-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 161251923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).