(7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile

C185H203F3N62O7S — CID 160704279

IUPAC(7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc(C#N)c1)C1=NCCN12.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ccccc1C#N)C1=NCCN12.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=N[C@@H](C)CN12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CC3(F)F)N3CCN=C23)nc2ccccc12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CCC3)N3CCN=C23)nc2ccccc12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3C#N)N3CCN=C23)nc2ccccc12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3sccc3F)N3CCN=C23)nc2ccccc12
InChIInChI=1S/C30H30N10O.C27H28FN9OS.C27H33N9O.C27H31N9O.C26H29F2N9O.2C24H26N8O/c1-19-23-10-4-5-11-24(23)35-25(34-19)18-40-28(41)26-27(38-14-12-33-29(38)40)36-30(37-13-6-9-22(32)17-37)39(26)16-21-8-3-2-7-20(21)15-31;1-16-18-6-2-3-7-20(18)32-22(31-16)15-37-25(38)23-24(35-11-9-30-26(35)37)33-27(34-10-4-5-17(29)13-34)36(23)14-21-19(28)8-12-39-21;1-17-20-9-2-3-10-21(20)31-22(30-17)16-36-25(37)23-24(34-13-11-29-26(34)36)32-27(33-12-5-8-19(28)15-33)35(23)14-18-6-4-7-18;1-4-5-13-34-23-24(32-26(34)33-12-8-9-19(28)15-33)35-14-17(2)29-27(35)36(25(23)37)16-22-30-18(3)20-10-6-7-11-21(20)31-22;1-15-18-6-2-3-7-19(18)32-20(31-15)14-37-23(38)21-22(35-10-8-30-24(35)37)33-25(34-9-4-5-17(29)13-34)36(21)12-16-11-26(16,27)28;1-2-3-11-30-20-21(28-24(30)29-10-5-8-19(26)16-29)31-12-9-27-23(31)32(22(20)33)15-18-7-4-6-17(13-18)14-25;1-2-3-12-30-20-21(28-24(30)29-11-6-9-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-5-4-7-17(18)14-25/h2-5,7-8,10-11,22H,6,9,12-14,16-18,32H2,1H3;2-3,6-8,12,17H,4-5,9-11,13-15,29H2,1H3;2-3,9-10,18-19H,4-8,11-16,28H2,1H3;6-7,10-11,17,19H,8-9,12-16,28H2,1-3H3;2-3,6-7,16-17H,4-5,8-14,29H2,1H3;4,6-7,13,19H,5,8-12,15-16,26H2,1H3;4-5,7-8,19H,6,9-13,15-16,26H2,1H3/t22-;17-;19-;17-,19+;16?,17-;2*19-/m1110111/s1
InChIKeyRRACRQWVSRGBKB-BHVYUMPMSA-N
MW3496.15 g/mol
LogP16.58
Rot. Bonds32

About (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile

(7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile (PubChem CID 160704279) has the molecular formula C185H203F3N62O7S and a molecular weight of 3496.15 g/mol. Its IUPAC name is (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name(7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile
PubChem CID160704279
Molecular FormulaC185H203F3N62O7S
Molecular Weight3496.15 g/mol
Exact Mass3493.71
IUPAC Name(7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc(C#N)c1)C1=NCCN12.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ccccc1C#N)C1=NCCN12.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=N[C@@H](C)CN12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CC3(F)F)N3CCN=C23)nc2ccccc12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CCC3)N3CCN=C23)nc2ccccc12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3C#N)N3CCN=C23)nc2ccccc12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3sccc3F)N3CCN=C23)nc2ccccc12
InChIInChI=1S/C30H30N10O.C27H28FN9OS.C27H33N9O.C27H31N9O.C26H29F2N9O.2C24H26N8O/c1-19-23-10-4-5-11-24(23)35-25(34-19)18-40-28(41)26-27(38-14-12-33-29(38)40)36-30(37-13-6-9-22(32)17-37)39(26)16-21-8-3-2-7-20(21)15-31;1-16-18-6-2-3-7-20(18)32-22(31-16)15-37-25(38)23-24(35-11-9-30-26(35)37)33-27(34-10-4-5-17(29)13-34)36(23)14-21-19(28)8-12-39-21;1-17-20-9-2-3-10-21(20)31-22(30-17)16-36-25(37)23-24(34-13-11-29-26(34)36)32-27(33-12-5-8-19(28)15-33)35(23)14-18-6-4-7-18;1-4-5-13-34-23-24(32-26(34)33-12-8-9-19(28)15-33)35-14-17(2)29-27(35)36(25(23)37)16-22-30-18(3)20-10-6-7-11-21(20)31-22;1-15-18-6-2-3-7-19(18)32-20(31-15)14-37-23(38)21-22(35-10-8-30-24(35)37)33-25(34-9-4-5-17(29)13-34)36(21)12-16-11-26(16,27)28;1-2-3-11-30-20-21(28-24(30)29-10-5-8-19(26)16-29)31-12-9-27-23(31)32(22(20)33)15-18-7-4-6-17(13-18)14-25;1-2-3-12-30-20-21(28-24(30)29-11-6-9-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-5-4-7-17(18)14-25/h2-5,7-8,10-11,22H,6,9,12-14,16-18,32H2,1H3;2-3,6-8,12,17H,4-5,9-11,13-15,29H2,1H3;2-3,9-10,18-19H,4-8,11-16,28H2,1H3;6-7,10-11,17,19H,8-9,12-16,28H2,1-3H3;2-3,6-7,16-17H,4-5,8-14,29H2,1H3;4,6-7,13,19H,5,8-12,15-16,26H2,1H3;4-5,7-8,19H,6,9-13,15-16,26H2,1H3/t22-;17-;19-;17-,19+;16?,17-;2*19-/m1110111/s1
InChIKeyRRACRQWVSRGBKB-BHVYUMPMSA-N
XLogP16.58
TPSA781.20 Ų
H-Bond Donors7
H-Bond Acceptors63
Rotatable Bonds32
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003496.15
LogP ≤ 516.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

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

Analyze (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-(2-cyano-3-fluorophenyl)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;2-[2-(cyanomethyl)phenyl]-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;2-(6-cyano-2-pyridinyl)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(3-isocyanothiophen-2-yl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide
CID 157433969
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile;(7S)-3-but-2-ynyl-7-methyl-2-[(3R)-3-methylpiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 157969840
2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclopropylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-(3-methylbut-2-enyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 160372545

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile?
The IUPAC name of (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile (CID 160704279) is (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile.
What is the SMILES notation for (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile?
The canonical SMILES for (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc(C#N)c1)C1=NCCN12.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1ccccc1C#N)C1=NCCN12.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1nc(C)c3ccccc3n1)C1=N[C@@H](C)CN12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CC3(F)F)N3CCN=C23)nc2ccccc12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC3CCC3)N3CCN=C23)nc2ccccc12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3C#N)N3CCN=C23)nc2ccccc12.Cc1nc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3sccc3F)N3CCN=C23)nc2ccccc12.
What is the InChIKey of (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile?
The InChIKey is RRACRQWVSRGBKB-BHVYUMPMSA-N. The full InChI is InChI=1S/C30H30N10O.C27H28FN9OS.C27H33N9O.C27H31N9O.C26H29F2N9O.2C24H26N8O/c1-19-23-10-4-5-11-24(23)35-25(34-19)18-40-28(41)26-27(38-14-12-33-29(38)40)36-30(37-13-6-9-22(32)17-37)39(26)16-21-8-3-2-7-20(21)15-31;1-16-18-6-2-3-7-20(18)32-22(31-16)15-37-25(38)23-24(35-11-9-30-26(35)37)33-27(34-10-4-5-17(29)13-34)36(23)14-21-19(28)8-12-39-21;1-17-20-9-2-3-10-21(20)31-22(30-17)16-36-25(37)23-24(34-13-11-29-26(34)36)32-27(33-12-5-8-19(28)15-33)35(23)14-18-6-4-7-18;1-4-5-13-34-23-24(32-26(34)33-12-8-9-19(28)15-33)35-14-17(2)29-27(35)36(25(23)37)16-22-30-18(3)20-10-6-7-11-21(20)31-22;1-15-18-6-2-3-7-19(18)32-20(31-15)14-37-23(38)21-22(35-10-8-30-24(35)37)33-25(34-9-4-5-17(29)13-34)36(21)12-16-11-26(16,27)28;1-2-3-11-30-20-21(28-24(30)29-10-5-8-19(26)16-29)31-12-9-27-23(31)32(22(20)33)15-18-7-4-6-17(13-18)14-25;1-2-3-12-30-20-21(28-24(30)29-11-6-9-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-5-4-7-17(18)14-25/h2-5,7-8,10-11,22H,6,9,12-14,16-18,32H2,1H3;2-3,6-8,12,17H,4-5,9-11,13-15,29H2,1H3;2-3,9-10,18-19H,4-8,11-16,28H2,1H3;6-7,10-11,17,19H,8-9,12-16,28H2,1-3H3;2-3,6-7,16-17H,4-5,8-14,29H2,1H3;4,6-7,13,19H,5,8-12,15-16,26H2,1H3;4-5,7-8,19H,6,9-13,15-16,26H2,1H3/t22-;17-;19-;17-,19+;16?,17-;2*19-/m1110111/s1.
What are the key properties of (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile?
(7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile has a molecular weight of 3496.15 g/mol, XLogP of 16.58, 32 rotatable bonds, 7 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;3-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-5-yl]methyl]benzonitrile;2-[(3R)-3-aminopiperidin-1-yl]-3-(cyclobutylmethyl)-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(2,2-difluorocyclopropyl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorothiophen-2-yl)methyl]-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 160704279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).