N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C172H189N43O12 — CID 158464690

IUPACN-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(/C=C/CN(C)C)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=C(/C=C/CN1CCOCC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=C(/C=C/CNC)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1.COc1ccc(OCC#Cc2nc3ncnc(NC4CCN(C(=O)/C=C/CN(C)C)C4)c3[nH]2)cc1
InChIInChI=1S/C28H32N6O2.C26H30N6O.C25H29N7O3.C25H28N6O.C24H27N7O2.C23H23N5O.C21H20N6O2/c1-22(7-5-12-33-14-17-35-18-15-33)34-13-11-24(20-34)32-28-26-19-23(31-27(26)29-21-30-28)8-6-16-36-25-9-3-2-4-10-25;1-20(9-7-14-31(2)3)32-15-13-22(18-32)30-26-24-17-21(29-25(24)27-19-28-26)10-8-16-33-23-11-5-4-6-12-23;1-31(2)13-4-7-22(33)32-14-12-18(16-32)28-24-23-25(27-17-26-24)30-21(29-23)6-5-15-35-20-10-8-19(34-3)9-11-20;1-19(8-6-13-26-2)31-14-12-21(17-31)30-25-23-16-20(29-24(23)27-18-28-25)9-7-15-32-22-10-4-3-5-11-22;1-30(2)13-6-11-21(32)31-14-12-18(16-31)27-23-22-24(26-17-25-23)29-20(28-22)10-7-15-33-19-8-4-3-5-9-19;1-3-17(2)28-12-11-19(15-28)27-23-21-14-18(26-22(21)24-16-25-23)8-7-13-29-20-9-5-4-6-10-20;1-2-18(28)27-11-10-15(13-27)24-20-19-21(23-14-22-20)26-17(25-19)9-6-12-29-16-7-4-3-5-8-16/h2-5,7,9-10,19,21,24H,1,11-18,20H2,(H2,29,30,31,32);4-7,9,11-12,17,19,22H,1,13-16,18H2,2-3H3,(H2,27,28,29,30);4,7-11,17-18H,12-16H2,1-3H3,(H2,26,27,28,29,30);3-6,8,10-11,16,18,21,26H,1,12-15,17H2,2H3,(H2,27,28,29,30);3-6,8-9,11,17-18H,12-16H2,1-2H3,(H2,25,26,27,28,29);3-6,9-10,14,16,19H,1-2,11-13,15H2,(H2,24,25,26,27);2-5,7-8,14-15H,1,10-13H2,(H2,22,23,24,25,26)/b7-5+;9-7+;7-4+;8-6+;11-6+;;/t;;;;18-;;15-/m....1.1/s1
InChIKeyHFPMCKJTXRMBRG-BCNDNEEGSA-N
MW3050.69 g/mol
LogP19.34
Rot. Bonds50

About N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 158464690) has the molecular formula C172H189N43O12 and a molecular weight of 3050.69 g/mol. Its IUPAC name is N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound NameN-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID158464690
Molecular FormulaC172H189N43O12
Molecular Weight3050.69 g/mol
Exact Mass3048.55
IUPAC NameN-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(/C=C/CN(C)C)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=C(/C=C/CN1CCOCC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=C(/C=C/CNC)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1.COc1ccc(OCC#Cc2nc3ncnc(NC4CCN(C(=O)/C=C/CN(C)C)C4)c3[nH]2)cc1
InChIInChI=1S/C28H32N6O2.C26H30N6O.C25H29N7O3.C25H28N6O.C24H27N7O2.C23H23N5O.C21H20N6O2/c1-22(7-5-12-33-14-17-35-18-15-33)34-13-11-24(20-34)32-28-26-19-23(31-27(26)29-21-30-28)8-6-16-36-25-9-3-2-4-10-25;1-20(9-7-14-31(2)3)32-15-13-22(18-32)30-26-24-17-21(29-25(24)27-19-28-26)10-8-16-33-23-11-5-4-6-12-23;1-31(2)13-4-7-22(33)32-14-12-18(16-32)28-24-23-25(27-17-26-24)30-21(29-23)6-5-15-35-20-10-8-19(34-3)9-11-20;1-19(8-6-13-26-2)31-14-12-21(17-31)30-25-23-16-20(29-24(23)27-18-28-25)9-7-15-32-22-10-4-3-5-11-22;1-30(2)13-6-11-21(32)31-14-12-18(16-31)27-23-22-24(26-17-25-23)29-20(28-22)10-7-15-33-19-8-4-3-5-9-19;1-3-17(2)28-12-11-19(15-28)27-23-21-14-18(26-22(21)24-16-25-23)8-7-13-29-20-9-5-4-6-10-20;1-2-18(28)27-11-10-15(13-27)24-20-19-21(23-14-22-20)26-17(25-19)9-6-12-29-16-7-4-3-5-8-16/h2-5,7,9-10,19,21,24H,1,11-18,20H2,(H2,29,30,31,32);4-7,9,11-12,17,19,22H,1,13-16,18H2,2-3H3,(H2,27,28,29,30);4,7-11,17-18H,12-16H2,1-3H3,(H2,26,27,28,29,30);3-6,8,10-11,16,18,21,26H,1,12-15,17H2,2H3,(H2,27,28,29,30);3-6,8-9,11,17-18H,12-16H2,1-2H3,(H2,25,26,27,28,29);3-6,9-10,14,16,19H,1-2,11-13,15H2,(H2,24,25,26,27);2-5,7-8,14-15H,1,10-13H2,(H2,22,23,24,25,26)/b7-5+;9-7+;7-4+;8-6+;11-6+;;/t;;;;18-;;15-/m....1.1/s1
InChIKeyHFPMCKJTXRMBRG-BCNDNEEGSA-N
XLogP19.34
TPSA595.82 Ų
H-Bond Donors15
H-Bond Acceptors45
Rotatable Bonds50
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003050.69
LogP ≤ 519.34
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-morpholin-4-yl-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525041
(E)-4-(dimethylamino)-1-[3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525164
N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-chlorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-buta-1,3-dien-2-ylpyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-3-cyclopenta-1,3-dien-1-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-N-methyl-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 158425506
1-[(3R)-3-[[8-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525153
(E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 158097374
1-[3-[[8-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525162
4-(dimethylamino)-1-[3-[[8-[(E)-4-(4-methoxyphenoxy)-3-methylbut-1-enyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 123713789
6-[2-(3-chlorophenyl)ethynyl]-N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 129062444
1-[3-[[8-[3-(2-methoxy-4-methylcyclohexa-1,5-dien-1-yl)oxyprop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 123558657
1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525205
tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane
CID 144964189
1-[3-[[6-[3-(1-benzothiophen-4-yloxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118525061

Frequently Asked Questions

What is the IUPAC name of N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 158464690) is N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=C(/C=C/CN(C)C)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=C(/C=C/CN1CCOCC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=C(/C=C/CNC)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=C)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](Nc2ncnc3nc(C#CCOc4ccccc4)[nH]c23)C1.COc1ccc(OCC#Cc2nc3ncnc(NC4CCN(C(=O)/C=C/CN(C)C)C4)c3[nH]2)cc1.
What is the InChIKey of N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HFPMCKJTXRMBRG-BCNDNEEGSA-N. The full InChI is InChI=1S/C28H32N6O2.C26H30N6O.C25H29N7O3.C25H28N6O.C24H27N7O2.C23H23N5O.C21H20N6O2/c1-22(7-5-12-33-14-17-35-18-15-33)34-13-11-24(20-34)32-28-26-19-23(31-27(26)29-21-30-28)8-6-16-36-25-9-3-2-4-10-25;1-20(9-7-14-31(2)3)32-15-13-22(18-32)30-26-24-17-21(29-25(24)27-19-28-26)10-8-16-33-23-11-5-4-6-12-23;1-31(2)13-4-7-22(33)32-14-12-18(16-32)28-24-23-25(27-17-26-24)30-21(29-23)6-5-15-35-20-10-8-19(34-3)9-11-20;1-19(8-6-13-26-2)31-14-12-21(17-31)30-25-23-16-20(29-24(23)27-18-28-25)9-7-15-32-22-10-4-3-5-11-22;1-30(2)13-6-11-21(32)31-14-12-18(16-31)27-23-22-24(26-17-25-23)29-20(28-22)10-7-15-33-19-8-4-3-5-9-19;1-3-17(2)28-12-11-19(15-28)27-23-21-14-18(26-22(21)24-16-25-23)8-7-13-29-20-9-5-4-6-10-20;1-2-18(28)27-11-10-15(13-27)24-20-19-21(23-14-22-20)26-17(25-19)9-6-12-29-16-7-4-3-5-8-16/h2-5,7,9-10,19,21,24H,1,11-18,20H2,(H2,29,30,31,32);4-7,9,11-12,17,19,22H,1,13-16,18H2,2-3H3,(H2,27,28,29,30);4,7-11,17-18H,12-16H2,1-3H3,(H2,26,27,28,29,30);3-6,8,10-11,16,18,21,26H,1,12-15,17H2,2H3,(H2,27,28,29,30);3-6,8-9,11,17-18H,12-16H2,1-2H3,(H2,25,26,27,28,29);3-6,9-10,14,16,19H,1-2,11-13,15H2,(H2,24,25,26,27);2-5,7-8,14-15H,1,10-13H2,(H2,22,23,24,25,26)/b7-5+;9-7+;7-4+;8-6+;11-6+;;/t;;;;18-;;15-/m....1.1/s1.
What are the key properties of N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 3050.69 g/mol, XLogP of 19.34, 50 rotatable bonds, 15 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[3-[[8-[3-(4-methoxyphenoxy)prop-1-ynyl]-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-(dimethylamino)-1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;N-[1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-[1-[(3E)-5-morpholin-4-ylpenta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[(3R)-3-[[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158464690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).