ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate

C23H19ClN4O4 — CID 156770705

IUPACethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C23H19ClN4O4/c1-2-31-19(29)12-26-23-20-17(11-25-22(20)27-13-28-23)21(30)16-9-8-15(10-18(16)24)32-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H2,25,26,27,28)
InChIKeyQISGKNKLDDLEMZ-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.61
Rot. Bonds8

About ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate

ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate (PubChem CID 156770705) has the molecular formula C23H19ClN4O4 and a molecular weight of 450.88 g/mol. Its IUPAC name is ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate
PubChem CID156770705
Molecular FormulaC23H19ClN4O4
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Nameethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate
SMILESCCOC(=O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C23H19ClN4O4/c1-2-31-19(29)12-26-23-20-17(11-25-22(20)27-13-28-23)21(30)16-9-8-15(10-18(16)24)32-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H2,25,26,27,28)
InChIKeyQISGKNKLDDLEMZ-UHFFFAOYSA-N
XLogP4.61
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate with MolForge

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Related Compounds

Nemtabrutinib
CID 129045720
(2-chloro-4-phenoxyphenyl)(4-(((3S,6R)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134283596
(2-chloro-4-phenoxyphenyl)-[4-[[(2R,6R)-6-(hydroxymethyl)oxan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 168269895
(4-((cis-4-aminocyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(2-chloro-4-phenoxyphenyl)methanone
CID 134283148
2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetic acid
CID 156770693
1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-ethylurea
CID 166628232
2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide
CID 166635248
(2-chloro-4-phenoxyphenyl)-[4-[[(6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 168276514
ethyl 4-(3-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629995
(2-chloro-4-(3-fluorophenoxy)phenyl)(4-(((3R,6S)-6-((R)-1-hydroxyethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134283097
(4-((cis-4-aminocyclohexyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)(4-(3-fluorophenoxy)phenyl)methanone
CID 134283189
US20230357248, Example 3
CID 156387224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate (CID 156770705) is ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate is CCOC(=O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12.
What is the InChIKey of ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate?
The InChIKey is QISGKNKLDDLEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4/c1-2-31-19(29)12-26-23-20-17(11-25-22(20)27-13-28-23)21(30)16-9-8-15(10-18(16)24)32-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H2,25,26,27,28).
What are the key properties of ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate?
ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate has a molecular weight of 450.88 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 156770705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).