[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol

C126H153BF8N30O20 — CID 167582518

About [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol

[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol (PubChem CID 167582518) has the molecular formula C126H153BF8N30O20 and a molecular weight of 2570.60 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol.

Molecular Properties

• Compound Name: [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol
• PubChem CID: 167582518
• Molecular Formula: C126H153BF8N30O20
• Molecular Weight: 2570.60 g/mol
• Exact Mass: 2569.18
• IUPAC Name: [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O.CO.CO.N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC3CCNCC3)cc12.N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCOCCOCCC3CCNCC3)cc12.N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCN3CCNCC3)cc12.N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12
• InChI: InChI=1S/C28H35F2N5O5.C25H28N8O2.C23H25F2N5O3.C22H24F2N6O3.C17H14F2N4O2.C9H19BN2O3.2CH4O/c29-28(30)16-21(17-31)35(19-28)26(36)18-34-27(37)23-5-9-33-25-2-1-22(15-24(23)25)40-14-13-39-12-11-38-10-6-20-3-7-32-8-4-20;1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20;24-23(25)10-16(11-26)30(14-23)21(31)12-29-22(32)18-5-8-28-20-2-1-17(9-19(18)20)33-13-15-3-6-27-7-4-15;23-22(24)10-15(11-25)30(13-22)20(31)12-28-21(32)17-3-4-27-19-2-1-16(9-18(17)19)33-14-29-7-5-26-6-8-29;18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14;1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;2*1-2/h1-2,5,9,15,20-21,32H,3-4,6-8,10-14,16,18-19H2,(H,34,37);6-7,10-11,17H,8-9,12-15,26H2,1-3H3;1-2,5,8-9,15-16,27H,3-4,6-7,10,12-14H2,(H,29,32);1-4,9,15,26H,5-8,10,12-14H2,(H,28,32);1-6,11H,7,9-10H2,(H,22,25);6-8,14-15H,3-5,11H2,1-2H3;2*2H,1H3/t;;;;;7-,8-;;/m.....0../s1
• InChIKey: HJDVKSMURPBNQS-CJMYHHPESA-N
• XLogP: 6.66
• TPSA: 673.95 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 41
• Rotatable Bonds: 35
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2570.60
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol?

The IUPAC name of [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol (CID 167582518) is [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol.

What is the SMILES notation for [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol?

The canonical SMILES for [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O.CO.CO.N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC3CCNCC3)cc12.N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCOCCOCCC3CCNCC3)cc12.N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCN3CCNCC3)cc12.N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccccc12.

What is the InChIKey of [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol?

The InChIKey is HJDVKSMURPBNQS-CJMYHHPESA-N. The full InChI is InChI=1S/C28H35F2N5O5.C25H28N8O2.C23H25F2N5O3.C22H24F2N6O3.C17H14F2N4O2.C9H19BN2O3.2CH4O/c29-28(30)16-21(17-31)35(19-28)26(36)18-34-27(37)23-5-9-33-25-2-1-22(15-24(23)25)40-14-13-39-12-11-38-10-6-20-3-7-32-8-4-20;1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20;24-23(25)10-16(11-26)30(14-23)21(31)12-29-22(32)18-5-8-28-20-2-1-17(9-19(18)20)33-13-15-3-6-27-7-4-15;23-22(24)10-15(11-25)30(13-22)20(31)12-28-21(32)17-3-4-27-19-2-1-16(9-18(17)19)33-14-29-7-5-26-6-8-29;18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14;1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;2*1-2/h1-2,5,9,15,20-21,32H,3-4,6-8,10-14,16,18-19H2,(H,34,37);6-7,10-11,17H,8-9,12-15,26H2,1-3H3;1-2,5,8-9,15-16,27H,3-4,6-7,10,12-14H2,(H,29,32);1-4,9,15,26H,5-8,10,12-14H2,(H,28,32);1-6,11H,7,9-10H2,(H,22,25);6-8,14-15H,3-5,11H2,1-2H3;2*2H,1H3/t;;;;;7-,8-;;/m.....0../s1.

What are the key properties of [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol?

[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol has a molecular weight of 2570.60 g/mol, XLogP of 6.66, 35 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid;8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperazin-1-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-[2-[2-(2-piperidin-4-ylethoxy)ethoxy]ethoxy]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(piperidin-4-ylmethoxy)quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide;methanol is sourced from PubChem (CID 167582518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).