Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid

C₁₁₇H₁₃₉Cl₃F₆N₂₂O₈ — CID 157412132

About Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid

Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid (PubChem CID 157412132) has the molecular formula C₁₁₇H₁₃₉Cl₃F₆N₂₂O₈ and a molecular weight of 2201.89 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid
• PubChem CID: 157412132
• Molecular Formula: C₁₁₇H₁₃₉Cl₃F₆N₂₂O₈
• Molecular Weight: 2201.89 g/mol
• Exact Mass: 2199.01
• IUPAC Name: tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C6CC6)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)OC(=O)C=C.Cc1ccc2c(c1-c1c(Cl)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4C)nc(NC4CCN(C5CC5)CC4)nc3c1F)C(C1CC1)=NC2.Cc1ccc2n[nH]c(C3CC3)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)CC[C@@H]3C)nc(NC3CCN(C4CC4)CC3)nc2c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H49ClFN7O2.C36H42ClFN8O.C34H41ClFN7.C6H6O3.C2HF3O2/c1-21-7-8-25-18-42-34(24-9-10-24)31(25)30(21)32-29(40)17-28-35(33(32)41)44-37(43-26-13-15-46(16-14-26)27-11-12-27)45-36(28)47-19-23(3)48(20-22(47)2)38(49)50-39(4,5)6;1-5-28(47)45-17-21(4)46(18-20(45)3)35-25-16-26(37)30(29-19(2)6-11-27-31(29)33(43-42-27)22-7-8-22)32(38)34(25)40-36(41-35)39-23-12-14-44(15-13-23)24-9-10-24;1-18-4-6-20(3)43(17-18)33-24-16-25(35)28(27-19(2)5-11-26-29(27)31(41-40-26)21-7-8-21)30(36)32(24)38-34(39-33)37-22-12-14-42(15-13-22)23-9-10-23;1-3-5(7)9-6(8)4-2;3-2(4,5)1(6)7/h7-8,17,22-24,26-27H,9-16,18-20H2,1-6H3,(H,43,44,45);5-6,11,16,20-24H,1,7-10,12-15,17-18H2,2-4H3,(H,42,43)(H,39,40,41);5,11,16,18,20-23H,4,6-10,12-15,17H2,1-3H3,(H,40,41)(H,37,38,39);3-4H,1-2H2;(H,6,7)/t22-,23+;20-,21+;18-,20-;;/m010../s1
• InChIKey: CHUGECCTTBKBNV-NSLZJUDVSA-N
• XLogP: 23.66
• TPSA: 333.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.89
LogP ≤ 5	23.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid?

The IUPAC name of Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid (CID 157412132) is tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid is C=CC(=O)N1C[C@H](C)N(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C6CC6)c45)c(Cl)cc23)C[C@H]1C.C=CC(=O)OC(=O)C=C.Cc1ccc2c(c1-c1c(Cl)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]4C)nc(NC4CCN(C5CC5)CC4)nc3c1F)C(C1CC1)=NC2.Cc1ccc2n[nH]c(C3CC3)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)CC[C@@H]3C)nc(NC3CCN(C4CC4)CC3)nc2c1F.O=C(O)C(F)(F)F.

What is the InChIKey of Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid?

The InChIKey is CHUGECCTTBKBNV-NSLZJUDVSA-N. The full InChI is InChI=1S/C39H49ClFN7O2.C36H42ClFN8O.C34H41ClFN7.C6H6O3.C2HF3O2/c1-21-7-8-25-18-42-34(24-9-10-24)31(25)30(21)32-29(40)17-28-35(33(32)41)44-37(43-26-13-15-46(16-14-26)27-11-12-27)45-36(28)47-19-23(3)48(20-22(47)2)38(49)50-39(4,5)6;1-5-28(47)45-17-21(4)46(18-20(45)3)35-25-16-26(37)30(29-19(2)6-11-27-31(29)33(43-42-27)22-7-8-22)32(38)34(25)40-36(41-35)39-23-12-14-44(15-13-23)24-9-10-24;1-18-4-6-20(3)43(17-18)33-24-16-25(35)28(27-19(2)5-11-26-29(27)31(41-40-26)21-7-8-21)30(36)32(24)38-34(39-33)37-22-12-14-42(15-13-22)23-9-10-23;1-3-5(7)9-6(8)4-2;3-2(4,5)1(6)7/h7-8,17,22-24,26-27H,9-16,18-20H2,1-6H3,(H,43,44,45);5-6,11,16,20-24H,1,7-10,12-15,17-18H2,2-4H3,(H,42,43)(H,39,40,41);5,11,16,18,20-23H,4,6-10,12-15,17H2,1-3H3,(H,40,41)(H,37,38,39);3-4H,1-2H2;(H,6,7)/t22-,23+;20-,21+;18-,20-;;/m010../s1.

What are the key properties of Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid?

Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid has a molecular weight of 2201.89 g/mol, XLogP of 23.66, 21 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-1H-isoindol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one;6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-N-(1-cyclopropylpiperidin-4-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-2-amine;prop-2-enoyl prop-2-enoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157412132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157412132 — identifiers, structure, computed properties (public domain)

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