4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione

C93H81IN24O11 — CID 158538218

About 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione

4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione (PubChem CID 158538218) has the molecular formula C93H81IN24O11 and a molecular weight of 1837.73 g/mol. Its IUPAC name is 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione
• PubChem CID: 158538218
• Molecular Formula: C93H81IN24O11
• Molecular Weight: 1837.73 g/mol
• Exact Mass: 1836.56
• IUPAC Name: 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione
• SMILES: C#CCN1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)n1cc(C(=O)C#CCN2C(=O)c3ccccc3C2=O)c2cccnc21.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CN(C)Cc1cc(-c2c[nH]c3ncccc23)nc(N)n1.NCc1cc(-c2c[nH]c3ncccc23)nc(N)n1.Nc1nc(CN2C(=O)c3ccccc3C2=O)cc(-c2c[nH]c3ncccc23)n1
• InChI: InChI=1S/C24H19N3O5.C20H14N6O2.C14H16N6.C12H13IN2O2.C12H12N6.C11H7NO2/c1-24(2,3)32-23(31)27-14-18(15-10-6-12-25-20(15)27)19(28)11-7-13-26-21(29)16-8-4-5-9-17(16)22(26)30;21-20-24-11(10-26-18(27)13-4-1-2-5-14(13)19(26)28)8-16(25-20)15-9-23-17-12(15)6-3-7-22-17;1-20(2)8-9-6-12(19-14(15)18-9)11-7-17-13-10(11)4-3-5-16-13;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;13-5-7-4-10(18-12(14)17-7)9-6-16-11-8(9)2-1-3-15-11;1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h4-6,8-10,12,14H,13H2,1-3H3;1-9H,10H2,(H,22,23)(H2,21,24,25);3-7H,8H2,1-2H3,(H,16,17)(H2,15,18,19);4-7H,1-3H3;1-4,6H,5,13H2,(H,15,16)(H2,14,17,18);1,3-6H,7H2
• InChIKey: HOEXHJHZGMXIAF-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 488.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 11
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1837.73
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione?

The IUPAC name of 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione (CID 158538218) is 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione.

What is the SMILES notation for 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione?

The canonical SMILES for 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione is C#CCN1C(=O)c2ccccc2C1=O.CC(C)(C)OC(=O)n1cc(C(=O)C#CCN2C(=O)c3ccccc3C2=O)c2cccnc21.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CN(C)Cc1cc(-c2c[nH]c3ncccc23)nc(N)n1.NCc1cc(-c2c[nH]c3ncccc23)nc(N)n1.Nc1nc(CN2C(=O)c3ccccc3C2=O)cc(-c2c[nH]c3ncccc23)n1.

What is the InChIKey of 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione?

The InChIKey is HOEXHJHZGMXIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5.C20H14N6O2.C14H16N6.C12H13IN2O2.C12H12N6.C11H7NO2/c1-24(2,3)32-23(31)27-14-18(15-10-6-12-25-20(15)27)19(28)11-7-13-26-21(29)16-8-4-5-9-17(16)22(26)30;21-20-24-11(10-26-18(27)13-4-1-2-5-14(13)19(26)28)8-16(25-20)15-9-23-17-12(15)6-3-7-22-17;1-20(2)8-9-6-12(19-14(15)18-9)11-7-17-13-10(11)4-3-5-16-13;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;13-5-7-4-10(18-12(14)17-7)9-6-16-11-8(9)2-1-3-15-11;1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h4-6,8-10,12,14H,13H2,1-3H3;1-9H,10H2,(H,22,23)(H2,21,24,25);3-7H,8H2,1-2H3,(H,16,17)(H2,15,18,19);4-7H,1-3H3;1-4,6H,5,13H2,(H,15,16)(H2,14,17,18);1,3-6H,7H2.

What are the key properties of 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione?

4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione has a molecular weight of 1837.73 g/mol, XLogP of 12.76, 11 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]isoindole-1,3-dione;tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;4-[(dimethylamino)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-prop-2-ynylisoindole-1,3-dione is sourced from PubChem (CID 158538218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).