[(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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol

C117H141BF2N24O17 — CID 163471440

IUPAC[(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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol
SMILESCC.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(OCCC3CCNCC3)cc12.N#C[C@@H]1CCCC1C(=O)CCNC(=O)c1ccnc2ccccc12.N#C[C@@H]1CCCC1C(=O)CNC(=O)c1c(O)cnc2ccccc12.N#C[C@@H]1CCCC1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C25H28N8O2.C24H27F2N5O3.C19H19N3O2.C18H17N3O3.C18H17N3O2.C9H19BN2O3.C2H6.2CH4O/c1-4-5-13-32-21-22(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;25-24(26)12-17(13-27)31(15-24)22(32)14-30-23(33)19-5-9-29-21-2-1-18(11-20(19)21)34-10-6-16-3-7-28-8-4-16;20-12-13-4-3-6-14(13)18(23)9-11-22-19(24)16-8-10-21-17-7-2-1-5-15(16)17;19-8-11-4-3-6-12(11)15(22)9-21-18(24)17-13-5-1-2-7-14(13)20-10-16(17)23;19-10-12-4-3-6-13(12)17(22)11-21-18(23)15-8-9-20-16-7-2-1-5-14(15)16;1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;3*1-2/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;1-2,5,9,11,16-17,28H,3-4,6-8,10,12,14-15H2,(H,30,33);1-2,5,7-8,10,13-14H,3-4,6,9,11H2,(H,22,24);1-2,5,7,10-12,23H,3-4,6,9H2,(H,21,24);1-2,5,7-9,12-13H,3-4,6,11H2,(H,21,23);6-8,14-15H,3-5,11H2,1-2H3;1-2H3;2*2H,1H3/t;;13-,14?;11-,12?;12-,13?;7-,8-;;;/m..0000.../s1
InChIKeyBWVVFJVQPOHDRU-QTWHFNGGSA-N
MW2204.37 g/mol
LogP10.37
Rot. Bonds27

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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol (PubChem CID 163471440) has the molecular formula C117H141BF2N24O17 and a molecular weight of 2204.37 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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol
PubChem CID163471440
Molecular FormulaC117H141BF2N24O17
Molecular Weight2204.37 g/mol
Exact Mass2203.10
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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol
SMILESCC.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(OCCC3CCNCC3)cc12.N#C[C@@H]1CCCC1C(=O)CCNC(=O)c1ccnc2ccccc12.N#C[C@@H]1CCCC1C(=O)CNC(=O)c1c(O)cnc2ccccc12.N#C[C@@H]1CCCC1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C25H28N8O2.C24H27F2N5O3.C19H19N3O2.C18H17N3O3.C18H17N3O2.C9H19BN2O3.C2H6.2CH4O/c1-4-5-13-32-21-22(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;25-24(26)12-17(13-27)31(15-24)22(32)14-30-23(33)19-5-9-29-21-2-1-18(11-20(19)21)34-10-6-16-3-7-28-8-4-16;20-12-13-4-3-6-14(13)18(23)9-11-22-19(24)16-8-10-21-17-7-2-1-5-15(16)17;19-8-11-4-3-6-12(11)15(22)9-21-18(24)17-13-5-1-2-7-14(13)20-10-16(17)23;19-10-12-4-3-6-13(12)17(22)11-21-18(23)15-8-9-20-16-7-2-1-5-14(15)16;1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;3*1-2/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;1-2,5,9,11,16-17,28H,3-4,6-8,10,12,14-15H2,(H,30,33);1-2,5,7-8,10,13-14H,3-4,6,9,11H2,(H,22,24);1-2,5,7,10-12,23H,3-4,6,9H2,(H,21,24);1-2,5,7-9,12-13H,3-4,6,11H2,(H,21,23);6-8,14-15H,3-5,11H2,1-2H3;1-2H3;2*2H,1H3/t;;13-,14?;11-,12?;12-,13?;7-,8-;;;/m..0000.../s1
InChIKeyBWVVFJVQPOHDRU-QTWHFNGGSA-N
XLogP10.37
TPSA620.24 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds27
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002204.37
LogP ≤ 510.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze [(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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol with MolForge

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Related Compounds

[(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

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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol (CID 163471440) 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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol is CC.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(OCCC3CCNCC3)cc12.N#C[C@@H]1CCCC1C(=O)CCNC(=O)c1ccnc2ccccc12.N#C[C@@H]1CCCC1C(=O)CNC(=O)c1c(O)cnc2ccccc12.N#C[C@@H]1CCCC1C(=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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol?
The InChIKey is BWVVFJVQPOHDRU-QTWHFNGGSA-N. The full InChI is InChI=1S/C25H28N8O2.C24H27F2N5O3.C19H19N3O2.C18H17N3O3.C18H17N3O2.C9H19BN2O3.C2H6.2CH4O/c1-4-5-13-32-21-22(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;25-24(26)12-17(13-27)31(15-24)22(32)14-30-23(33)19-5-9-29-21-2-1-18(11-20(19)21)34-10-6-16-3-7-28-8-4-16;20-12-13-4-3-6-14(13)18(23)9-11-22-19(24)16-8-10-21-17-7-2-1-5-15(16)17;19-8-11-4-3-6-12(11)15(22)9-21-18(24)17-13-5-1-2-7-14(13)20-10-16(17)23;19-10-12-4-3-6-13(12)17(22)11-21-18(23)15-8-9-20-16-7-2-1-5-14(15)16;1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15;3*1-2/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3;1-2,5,9,11,16-17,28H,3-4,6-8,10,12,14-15H2,(H,30,33);1-2,5,7-8,10,13-14H,3-4,6,9,11H2,(H,22,24);1-2,5,7,10-12,23H,3-4,6,9H2,(H,21,24);1-2,5,7-9,12-13H,3-4,6,11H2,(H,21,23);6-8,14-15H,3-5,11H2,1-2H3;1-2H3;2*2H,1H3/t;;13-,14?;11-,12?;12-,13?;7-,8-;;;/m..0000.../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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol has a molecular weight of 2204.37 g/mol, XLogP of 10.37, 27 rotatable bonds, 12 hydrogen bond donors, and 35 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-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]-3-hydroxyquinoline-4-carboxamide;N-[2-[(2R)-2-cyanocyclopentyl]-2-oxoethyl]quinoline-4-carboxamide;N-[3-[(2R)-2-cyanocyclopentyl]-3-oxopropyl]quinoline-4-carboxamide;N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-(2-piperidin-4-ylethoxy)quinoline-4-carboxamide;ethane;methanol is sourced from PubChem (CID 163471440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).