N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C162H158F5N37O8 — CID 157316706

IUPACN-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4F)cc23)C1.C=C(C#CC)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccc(OC)cc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4F)cc23)C1
InChIInChI=1S/C26H29FN6O.C25H27FN6.C24H22FN5O.C23H22FN5O2.C22H21N5O2.C21H18FN5O.C21H19N5O/c1-19(8-6-13-32(2)3)33-14-12-21(17-33)31-26-22-16-20(30-25(22)28-18-29-26)9-7-15-34-24-11-5-4-10-23(24)27;1-18(7-6-13-31(2)3)32-14-12-21(16-32)30-25-22-15-20(29-24(22)27-17-28-25)11-10-19-8-4-5-9-23(19)26;1-3-7-17(2)30-12-11-19(15-30)29-24-20-14-18(28-23(20)26-16-27-24)8-6-13-31-22-10-5-4-9-21(22)25;1-2-6-21(30)29-11-10-17(14-29)28-23-18-13-16(27-22(18)25-15-26-23)7-5-12-31-20-9-4-3-8-19(20)24;1-3-20(28)27-11-10-17(13-27)26-22-19-12-16(25-21(19)23-14-24-22)7-4-15-5-8-18(29-2)9-6-15;1-2-19(28)27-10-9-16(12-27)26-21-17-11-15(25-20(17)23-13-24-21)8-7-14-5-3-4-6-18(14)22;1-2-19(27)26-11-10-17(13-26)25-21-18-12-16(24-20(18)22-14-23-21)9-8-15-6-4-3-5-7-15/h4-6,8,10-11,16,18,21H,1,12-15,17H2,2-3H3,(H2,28,29,30,31);4-9,15,17,21H,1,12-14,16H2,2-3H3,(H2,27,28,29,30);4-5,9-10,14,16,19H,2,11-13,15H2,1H3,(H2,26,27,28,29);2-4,6,8-9,13,15,17H,10-12,14H2,1H3,(H2,25,26,27,28);3,5-6,8-9,12,14,17H,1,10-11,13H2,2H3,(H2,23,24,25,26);2-6,11,13,16H,1,9-10,12H2,(H2,23,24,25,26);2-7,12,14,17H,1,10-11,13H2,(H2,22,23,24,25)/b8-6+;7-6+;;6-2+;;;/t2*21-;19-;2*17-;16-;17-/m1111111/s1
InChIKeyBDRHKODAYLYRDJ-IEOLUSMSSA-N
MW2846.29 g/mol
LogP21.74
Rot. Bonds34

About N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 157316706) has the molecular formula C162H158F5N37O8 and a molecular weight of 2846.29 g/mol. Its IUPAC name is N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound NameN-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID157316706
Molecular FormulaC162H158F5N37O8
Molecular Weight2846.29 g/mol
Exact Mass2844.30
IUPAC NameN-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC/C=C/C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4F)cc23)C1.C=C(C#CC)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccc(OC)cc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4F)cc23)C1
InChIInChI=1S/C26H29FN6O.C25H27FN6.C24H22FN5O.C23H22FN5O2.C22H21N5O2.C21H18FN5O.C21H19N5O/c1-19(8-6-13-32(2)3)33-14-12-21(17-33)31-26-22-16-20(30-25(22)28-18-29-26)9-7-15-34-24-11-5-4-10-23(24)27;1-18(7-6-13-31(2)3)32-14-12-21(16-32)30-25-22-15-20(29-24(22)27-17-28-25)11-10-19-8-4-5-9-23(19)26;1-3-7-17(2)30-12-11-19(15-30)29-24-20-14-18(28-23(20)26-16-27-24)8-6-13-31-22-10-5-4-9-21(22)25;1-2-6-21(30)29-11-10-17(14-29)28-23-18-13-16(27-22(18)25-15-26-23)7-5-12-31-20-9-4-3-8-19(20)24;1-3-20(28)27-11-10-17(13-27)26-22-19-12-16(25-21(19)23-14-24-22)7-4-15-5-8-18(29-2)9-6-15;1-2-19(28)27-10-9-16(12-27)26-21-17-11-15(25-20(17)23-13-24-21)8-7-14-5-3-4-6-18(14)22;1-2-19(27)26-11-10-17(13-26)25-21-18-12-16(24-20(18)22-14-23-21)9-8-15-6-4-3-5-7-15/h4-6,8,10-11,16,18,21H,1,12-15,17H2,2-3H3,(H2,28,29,30,31);4-9,15,17,21H,1,12-14,16H2,2-3H3,(H2,27,28,29,30);4-5,9-10,14,16,19H,2,11-13,15H2,1H3,(H2,26,27,28,29);2-4,6,8-9,13,15,17H,10-12,14H2,1H3,(H2,25,26,27,28);3,5-6,8-9,12,14,17H,1,10-11,13H2,2H3,(H2,23,24,25,26);2-6,11,13,16H,1,9-10,12H2,(H2,23,24,25,26);2-7,12,14,17H,1,10-11,13H2,(H2,22,23,24,25)/b8-6+;7-6+;;6-2+;;;/t2*21-;19-;2*17-;16-;17-/m1111111/s1
InChIKeyBDRHKODAYLYRDJ-IEOLUSMSSA-N
XLogP21.74
TPSA509.56 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002846.29
LogP ≤ 521.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

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-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525074
(E)-1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525076
(E)-4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525168
(E)-4-(dimethylamino)-1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118525169
cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 123156958
1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 123598537
4-(dimethylamino)-1-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 123937099
N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide
CID 134551064
4-(dimethylamino)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 154326941
1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 154346021
1-[(3R)-3-[[6-[2-(4-chlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(3,4-dichlorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(3-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(3-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 157125473
1-[(2S)-2-[8-amino-1-[6-[(4-fluorophenyl)methoxy]-3-pyridinyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[8-amino-1-[6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[8-amino-1-(6-phenylmethoxy-3-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(2S)-2-[8-amino-1-[6-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 157643541

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 157316706) is N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C/C=C/C(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.C=C(/C=C/CN(C)C)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4F)cc23)C1.C=C(C#CC)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccc(OC)cc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1.C=CC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4F)cc23)C1.
What is the InChIKey of N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BDRHKODAYLYRDJ-IEOLUSMSSA-N. The full InChI is InChI=1S/C26H29FN6O.C25H27FN6.C24H22FN5O.C23H22FN5O2.C22H21N5O2.C21H18FN5O.C21H19N5O/c1-19(8-6-13-32(2)3)33-14-12-21(17-33)31-26-22-16-20(30-25(22)28-18-29-26)9-7-15-34-24-11-5-4-10-23(24)27;1-18(7-6-13-31(2)3)32-14-12-21(16-32)30-25-22-15-20(29-24(22)27-17-28-25)11-10-19-8-4-5-9-23(19)26;1-3-7-17(2)30-12-11-19(15-30)29-24-20-14-18(28-23(20)26-16-27-24)8-6-13-31-22-10-5-4-9-21(22)25;1-2-6-21(30)29-11-10-17(14-29)28-23-18-13-16(27-22(18)25-15-26-23)7-5-12-31-20-9-4-3-8-19(20)24;1-3-20(28)27-11-10-17(13-27)26-22-19-12-16(25-21(19)23-14-24-22)7-4-15-5-8-18(29-2)9-6-15;1-2-19(28)27-10-9-16(12-27)26-21-17-11-15(25-20(17)23-13-24-21)8-7-14-5-3-4-6-18(14)22;1-2-19(27)26-11-10-17(13-26)25-21-18-12-16(24-20(18)22-14-23-21)9-8-15-6-4-3-5-7-15/h4-6,8,10-11,16,18,21H,1,12-15,17H2,2-3H3,(H2,28,29,30,31);4-9,15,17,21H,1,12-14,16H2,2-3H3,(H2,27,28,29,30);4-5,9-10,14,16,19H,2,11-13,15H2,1H3,(H2,26,27,28,29);2-4,6,8-9,13,15,17H,10-12,14H2,1H3,(H2,25,26,27,28);3,5-6,8-9,12,14,17H,1,10-11,13H2,2H3,(H2,23,24,25,26);2-6,11,13,16H,1,9-10,12H2,(H2,23,24,25,26);2-7,12,14,17H,1,10-11,13H2,(H2,22,23,24,25)/b8-6+;7-6+;;6-2+;;;/t2*21-;19-;2*17-;16-;17-/m1111111/s1.
What are the key properties of N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 2846.29 g/mol, XLogP of 21.74, 34 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]pyrrolidin-3-yl]-6-[3-(2-fluorophenoxy)prop-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-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-[3-(2-fluorophenoxy)prop-1-ynyl]-N-[(3R)-1-pent-1-en-3-yn-2-ylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;(E)-1-[(3R)-3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one;1-[(3R)-3-[[6-[2-(2-fluorophenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-[2-(4-methoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157316706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).