(E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

C27H30N6O3 — CID 118525136

IUPAC(E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
InChIInChI=1S/C27H30N6O3/c34-25(9-4-11-32-13-16-35-17-14-32)33-12-10-22(19-33)31-27-24-18-21(30-26(24)28-20-29-27)6-5-15-36-23-7-2-1-3-8-23/h1-4,7-9,18,20,22H,10-17,19H2,(H2,28,29,30,31)/b9-4+
InChIKeyJUQZHPMAHJOHOR-RUDMXATFSA-N
MW486.58 g/mol
LogP2.29
Rot. Bonds7

About (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 118525136) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID118525136
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name(E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESO=C(/C=C/CN1CCOCC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
InChIInChI=1S/C27H30N6O3/c34-25(9-4-11-32-13-16-35-17-14-32)33-12-10-22(19-33)31-27-24-18-21(30-26(24)28-20-29-27)6-5-15-36-23-7-2-1-3-8-23/h1-4,7-9,18,20,22H,10-17,19H2,(H2,28,29,30,31)/b9-4+
InChIKeyJUQZHPMAHJOHOR-RUDMXATFSA-N
XLogP2.29
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 118525136) is (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-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 (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is O=C(/C=C/CN1CCOCC1)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.
What is the InChIKey of (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is JUQZHPMAHJOHOR-RUDMXATFSA-N. The full InChI is InChI=1S/C27H30N6O3/c34-25(9-4-11-32-13-16-35-17-14-32)33-12-10-22(19-33)31-27-24-18-21(30-26(24)28-20-29-27)6-5-15-36-23-7-2-1-3-8-23/h1-4,7-9,18,20,22H,10-17,19H2,(H2,28,29,30,31)/b9-4+.
What are the key properties of (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 486.58 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-morpholin-4-yl-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118525136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).