(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one

C25H27N5O2 — CID 158097375

IUPAC(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one
SMILESCCC/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1
InChIInChI=1S/C25H27N5O2/c1-2-3-5-12-23(31)29-13-15-30(16-14-29)25-22-18-20(28-24(22)26-19-27-25)9-8-17-32-21-10-6-4-7-11-21/h4-7,10-12,18-19H,2-3,13-17H2,1H3,(H,26,27,28)/b12-5+
InChIKeyQPOVFCJBMXSAFT-LFYBBSHMSA-N
MW429.52 g/mol
LogP3.39
Rot. Bonds6

About (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-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 (PubChem CID 158097375) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one
PubChem CID158097375
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one
SMILESCCC/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1
InChIInChI=1S/C25H27N5O2/c1-2-3-5-12-23(31)29-13-15-30(16-14-29)25-22-18-20(28-24(22)26-19-27-25)9-8-17-32-21-10-6-4-7-11-21/h4-7,10-12,18-19H,2-3,13-17H2,1H3,(H,26,27,28)/b12-5+
InChIKeyQPOVFCJBMXSAFT-LFYBBSHMSA-N
XLogP3.39
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-[4-[6-(3-cyclohexa-1,3-dien-1-yloxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one
CID 123153990
tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethane
CID 144964189
6-[3-(2,3-difluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 144964254
tert-butyl 4-[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
CID 144964260
(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
2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide
CID 177257068
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-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089
2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 158584684
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
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 (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one (CID 158097375) is (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one is CCC/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.
What is the InChIKey of (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one?
The InChIKey is QPOVFCJBMXSAFT-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-3-5-12-23(31)29-13-15-30(16-14-29)25-22-18-20(28-24(22)26-19-27-25)9-8-17-32-21-10-6-4-7-11-21/h4-7,10-12,18-19H,2-3,13-17H2,1H3,(H,26,27,28)/b12-5+.
What are the key properties of (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-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 has a molecular weight of 429.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one is sourced from PubChem (CID 158097375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).