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;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

C73H73F3N16O4 — CID 159387416

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;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

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;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 (PubChem CID 159387416) has the molecular formula C73H73F3N16O4 and a molecular weight of 1295.49 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;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.

Molecular Properties

• Compound Name: 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;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
• PubChem CID: 159387416
• Molecular Formula: C73H73F3N16O4
• Molecular Weight: 1295.49 g/mol
• Exact Mass: 1294.60
• IUPAC Name: 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;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
• SMILES: 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#CC)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)cc23)C1
• InChI: InChI=1S/C26H29FN6O.C24H22FN5O.C23H22FN5O2/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;1-3-7-17(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/h4-6,8,10-11,16,18,21H,1,12-15,17H2,2-3H3,(H2,28,29,30,31);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)/b8-6+;;6-2+/t21-;19-;17-/m111/s1
• InChIKey: LLRFHEQPBXYYKH-LLZLTVCCSA-N
• XLogP: 10.31
• TPSA: 218.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1295.49
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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'}

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;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?

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;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 (CID 159387416) 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;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.

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;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?

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;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 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#CC)N1CC[C@@H](Nc2ncnc3[nH]c(C#CCOc4ccccc4F)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;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?

The InChIKey is LLRFHEQPBXYYKH-LLZLTVCCSA-N. The full InChI is InChI=1S/C26H29FN6O.C24H22FN5O.C23H22FN5O2/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;1-3-7-17(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/h4-6,8,10-11,16,18,21H,1,12-15,17H2,2-3H3,(H2,28,29,30,31);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)/b8-6+;;6-2+/t21-;19-;17-/m111/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;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?

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;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 has a molecular weight of 1295.49 g/mol, XLogP of 10.31, 18 rotatable bonds, 6 hydrogen bond donors, and 16 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;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 is sourced from PubChem (CID 159387416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).