tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid

C101H103BBrN21O10 — CID 160534063

About tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid

tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid (PubChem CID 160534063) has the molecular formula C101H103BBrN21O10 and a molecular weight of 1861.79 g/mol. Its IUPAC name is tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid
• PubChem CID: 160534063
• Molecular Formula: C101H103BBrN21O10
• Molecular Weight: 1861.79 g/mol
• Exact Mass: 1859.75
• IUPAC Name: tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid
• SMILES: Cc1cc(-c2ccncc2)cc(C)c1N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(Br)cc(C)c1N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)nc2ccn(C)c12.OB(O)c1ccncc1
• InChI: InChI=1S/C37H39N7O4.C32H35BrN6O4.C27H23N7.C5H6BNO2/c1-23-20-27(26-14-17-39-18-15-26)21-24(2)30(23)44(35(46)48-37(6,7)8)32-31-29(16-19-42(31)9)40-33(41-32)43(34(45)47-36(3,4)5)28-12-10-25(22-38)11-13-28;1-19-16-22(33)17-20(2)25(19)39(30(41)43-32(6,7)8)27-26-24(14-15-37(26)9)35-28(36-27)38(29(40)42-31(3,4)5)23-12-10-21(18-34)11-13-23;1-17-14-21(20-8-11-29-12-9-20)15-18(2)24(17)32-26-25-23(10-13-34(25)3)31-27(33-26)30-22-6-4-19(16-28)5-7-22;8-6(9)5-1-3-7-4-2-5/h10-21H,1-9H3;10-17H,1-9H3;4-15H,1-3H3,(H2,30,31,32,33);1-4,8-9H
• InChIKey: QVXOZRSVDLFJDV-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 384.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.79
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid?

The IUPAC name of tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid (CID 160534063) is tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid.

What is the SMILES notation for tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid?

The canonical SMILES for tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid is Cc1cc(-c2ccncc2)cc(C)c1N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(Br)cc(C)c1N(C(=O)OC(C)(C)C)c1nc(N(C(=O)OC(C)(C)C)c2ccc(C#N)cc2)nc2ccn(C)c12.OB(O)c1ccncc1.

What is the InChIKey of tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid?

The InChIKey is QVXOZRSVDLFJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O4.C32H35BrN6O4.C27H23N7.C5H6BNO2/c1-23-20-27(26-14-17-39-18-15-26)21-24(2)30(23)44(35(46)48-37(6,7)8)32-31-29(16-19-42(31)9)40-33(41-32)43(34(45)47-36(3,4)5)28-12-10-25(22-38)11-13-28;1-19-16-22(33)17-20(2)25(19)39(30(41)43-32(6,7)8)27-26-24(14-15-37(26)9)35-28(36-27)38(29(40)42-31(3,4)5)23-12-10-21(18-34)11-13-23;1-17-14-21(20-8-11-29-12-9-20)15-18(2)24(17)32-26-25-23(10-13-34(25)3)31-27(33-26)30-22-6-4-19(16-28)5-7-22;8-6(9)5-1-3-7-4-2-5/h10-21H,1-9H3;10-17H,1-9H3;4-15H,1-3H3,(H2,30,31,32,33);1-4,8-9H.

What are the key properties of tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid?

tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid has a molecular weight of 1861.79 g/mol, XLogP of 21.80, 15 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-bromo-2,6-dimethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]-N-(4-cyanophenyl)carbamate;tert-butyl N-[2-[4-cyano-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]-N-(2,6-dimethyl-4-pyridin-4-ylphenyl)carbamate;4-[[4-(2,6-dimethyl-4-pyridin-4-ylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;pyridin-4-ylboronic acid is sourced from PubChem (CID 160534063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).