tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C86H109IN18O9 — CID 159317050

About tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 159317050) has the molecular formula C86H109IN18O9 and a molecular weight of 1665.84 g/mol. Its IUPAC name is tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
• PubChem CID: 159317050
• Molecular Formula: C86H109IN18O9
• Molecular Weight: 1665.84 g/mol
• Exact Mass: 1664.77
• IUPAC Name: tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
• SMILES: C#CCC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(CC#CC(=O)c2cn(C(=O)OC(C)(C)C)c3ncccc23)CC1.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CN1CCC(Cc2cc(-c3c[nH]c4ncccc34)nc(N)n2)CC1.Nc1nc(CC2CCNCC2)cc(-c2c[nH]c3ncccc23)n1
• InChI: InChI=1S/C26H33N3O5.C18H22N6.C17H20N6.C13H21NO2.C12H13IN2O2/c1-25(2,3)33-23(31)28-15-12-18(13-16-28)9-7-11-21(30)20-17-29(24(32)34-26(4,5)6)22-19(20)10-8-14-27-22;1-24-7-4-12(5-8-24)9-13-10-16(23-18(19)22-13)15-11-21-17-14(15)3-2-6-20-17;18-17-22-12(8-11-3-6-19-7-4-11)9-15(23-17)14-10-21-16-13(14)2-1-5-20-16;1-5-6-11-7-9-14(10-8-11)12(15)16-13(2,3)4;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15/h8,10,14,17-18H,9,12-13,15-16H2,1-6H3;2-3,6,10-12H,4-5,7-9H2,1H3,(H,20,21)(H2,19,22,23);1-2,5,9-11,19H,3-4,6-8H2,(H,20,21)(H2,18,22,23);1,11H,6-10H2,2-4H3;4-7H,1-3H3
• InChIKey: LDGRMHMWUJBDCR-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 340.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1665.84
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The IUPAC name of tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 159317050) is tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

What is the SMILES notation for tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The canonical SMILES for tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is C#CCC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(CC#CC(=O)c2cn(C(=O)OC(C)(C)C)c3ncccc23)CC1.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CN1CCC(Cc2cc(-c3c[nH]c4ncccc34)nc(N)n2)CC1.Nc1nc(CC2CCNCC2)cc(-c2c[nH]c3ncccc23)n1.

What is the InChIKey of tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

The InChIKey is LDGRMHMWUJBDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5.C18H22N6.C17H20N6.C13H21NO2.C12H13IN2O2/c1-25(2,3)33-23(31)28-15-12-18(13-16-28)9-7-11-21(30)20-17-29(24(32)34-26(4,5)6)22-19(20)10-8-14-27-22;1-24-7-4-12(5-8-24)9-13-10-16(23-18(19)22-13)15-11-21-17-14(15)3-2-6-20-17;18-17-22-12(8-11-3-6-19-7-4-11)9-15(23-17)14-10-21-16-13(14)2-1-5-20-16;1-5-6-11-7-9-14(10-8-11)12(15)16-13(2,3)4;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15/h8,10,14,17-18H,9,12-13,15-16H2,1-6H3;2-3,6,10-12H,4-5,7-9H2,1H3,(H,20,21)(H2,19,22,23);1-2,5,9-11,19H,3-4,6-8H2,(H,20,21)(H2,18,22,23);1,11H,6-10H2,2-4H3;4-7H,1-3H3.

What are the key properties of tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?

tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 1665.84 g/mol, XLogP of 15.75, 9 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]but-2-ynoyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-prop-2-ynylpiperidine-1-carboxylate;4-[(1-methylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;4-(piperidin-4-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 159317050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).