tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride

C114H140Cl2F9IN25O19- — CID 161319180

About tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride

tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride (PubChem CID 161319180) has the molecular formula C114H140Cl2F9IN25O19- and a molecular weight of 2533.32 g/mol. Its IUPAC name is tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride
• PubChem CID: 161319180
• Molecular Formula: C114H140Cl2F9IN25O19-
• Molecular Weight: 2533.32 g/mol
• Exact Mass: 2530.90
• IUPAC Name: tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride
• SMILES: C.C.C=CC(=O)N1CCC[C@@H](Nc2nc(Cl)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CNC4)ncc2F)C1.CC(C)(C)OC(=O)N1Cc2ccc(N)cc2C1.CC(C)(C)OC(=O)N1Cc2ccc([N+](=O)[O-])cc2C1.CO.Cl.O=C(N1Cc2ccc([N+](=O)[O-])cc2C1)C(F)(F)F.O=C(N1Cc2ccccc2C1)C(F)(F)F.O=[N+]([O-])O.[I-].c1ccc2c(c1)CNC2
• InChI: InChI=1S/C25H31FN6O3.C20H23FN6O.C13H16N2O4.C13H18N2O2.C12H14ClFN4O.C10H7F3N2O3.C10H8F3NO.C8H9N.CH4O.2CH4.ClH.HI.HNO3/c1-5-21(33)31-10-6-7-19(15-31)28-22-20(26)12-27-23(30-22)29-18-9-8-16-13-32(14-17(16)11-18)24(34)35-25(2,3)4;1-2-18(28)27-7-3-4-16(12-27)24-19-17(21)11-23-20(26-19)25-15-6-5-13-9-22-10-14(13)8-15;1-13(2,3)19-12(16)14-7-9-4-5-11(15(17)18)6-10(9)8-14;1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15;1-2-10(19)18-5-3-4-8(7-18)16-11-9(14)6-15-12(13)17-11;11-10(12,13)9(16)14-4-6-1-2-8(15(17)18)3-7(6)5-14;11-10(12,13)9(15)14-5-7-3-1-2-4-8(7)6-14;1-2-4-8-6-9-5-7(8)3-1;1-2;;;;;2-1(3)4/h5,8-9,11-12,19H,1,6-7,10,13-15H2,2-4H3,(H2,27,28,29,30);2,5-6,8,11,16,22H,1,3-4,7,9-10,12H2,(H2,23,24,25,26);4-6H,7-8H2,1-3H3;4-6H,7-8,14H2,1-3H3;2,6,8H,1,3-5,7H2,(H,15,16,17);1-3H,4-5H2;1-4H,5-6H2;1-4,9H,5-6H2;2H,1H3;2*1H4;2*1H;(H,2,3,4)/p-1/t19-;16-;;;8-;;;;;;;;;/m11..1........./s1
• InChIKey: WAWKYKZWRISGFQ-FDNUBPIVSA-M
• XLogP: 17.31
• TPSA: 547.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2533.32
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride?

The IUPAC name of tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride (CID 161319180) is tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride.

What is the SMILES notation for tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride?

The canonical SMILES for tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride is C.C.C=CC(=O)N1CCC[C@@H](Nc2nc(Cl)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CNC4)ncc2F)C1.CC(C)(C)OC(=O)N1Cc2ccc(N)cc2C1.CC(C)(C)OC(=O)N1Cc2ccc([N+](=O)[O-])cc2C1.CO.Cl.O=C(N1Cc2ccc([N+](=O)[O-])cc2C1)C(F)(F)F.O=C(N1Cc2ccccc2C1)C(F)(F)F.O=[N+]([O-])O.[I-].c1ccc2c(c1)CNC2.

What is the InChIKey of tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride?

The InChIKey is WAWKYKZWRISGFQ-FDNUBPIVSA-M. The full InChI is InChI=1S/C25H31FN6O3.C20H23FN6O.C13H16N2O4.C13H18N2O2.C12H14ClFN4O.C10H7F3N2O3.C10H8F3NO.C8H9N.CH4O.2CH4.ClH.HI.HNO3/c1-5-21(33)31-10-6-7-19(15-31)28-22-20(26)12-27-23(30-22)29-18-9-8-16-13-32(14-17(16)11-18)24(34)35-25(2,3)4;1-2-18(28)27-7-3-4-16(12-27)24-19-17(21)11-23-20(26-19)25-15-6-5-13-9-22-10-14(13)8-15;1-13(2,3)19-12(16)14-7-9-4-5-11(15(17)18)6-10(9)8-14;1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15;1-2-10(19)18-5-3-4-8(7-18)16-11-9(14)6-15-12(13)17-11;11-10(12,13)9(16)14-4-6-1-2-8(15(17)18)3-7(6)5-14;11-10(12,13)9(15)14-5-7-3-1-2-4-8(7)6-14;1-2-4-8-6-9-5-7(8)3-1;1-2;;;;;2-1(3)4/h5,8-9,11-12,19H,1,6-7,10,13-15H2,2-4H3,(H2,27,28,29,30);2,5-6,8,11,16,22H,1,3-4,7,9-10,12H2,(H2,23,24,25,26);4-6H,7-8H2,1-3H3;4-6H,7-8,14H2,1-3H3;2,6,8H,1,3-5,7H2,(H,15,16,17);1-3H,4-5H2;1-4H,5-6H2;1-4,9H,5-6H2;2H,1H3;2*1H4;2*1H;(H,2,3,4)/p-1/t19-;16-;;;8-;;;;;;;;;/m11..1........./s1.

What are the key properties of tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride?

tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride has a molecular weight of 2533.32 g/mol, XLogP of 17.31, 15 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-amino-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;2,3-dihydro-1H-isoindole;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;methane;methanol;nitric acid;2,2,2-trifluoro-1-(5-nitro-1,3-dihydroisoindol-2-yl)ethanone;iodide;hydrochloride is sourced from PubChem (CID 161319180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).