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

C23H20ClN5O3 — CID 166635248

IUPAC2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide
SMILESCCNC(=O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C23H20ClN5O3/c1-2-25-19(30)12-27-23-20-17(11-26-22(20)28-13-29-23)21(31)16-9-8-15(10-18(16)24)32-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJLCPUTVJMYTZJI-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.18
Rot. Bonds8

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

2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide (PubChem CID 166635248) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide
PubChem CID166635248
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide
SMILESCCNC(=O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIInChI=1S/C23H20ClN5O3/c1-2-25-19(30)12-27-23-20-17(11-26-22(20)28-13-29-23)21(31)16-9-8-15(10-18(16)24)32-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJLCPUTVJMYTZJI-UHFFFAOYSA-N
XLogP4.18
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide 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
1-[4-[[[5-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 168285084
(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-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 156770694
2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 156770695
2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 156770697
1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]urea
CID 156770710
1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea
CID 156770712
2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 156770713

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide?
The IUPAC name of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide (CID 166635248) is 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide.
What is the SMILES notation for 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide?
The canonical SMILES for 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide is CCNC(=O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12.
What is the InChIKey of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide?
The InChIKey is JLCPUTVJMYTZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-2-25-19(30)12-27-23-20-17(11-26-22(20)28-13-29-23)21(31)16-9-8-15(10-18(16)24)32-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide?
2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide has a molecular weight of 449.90 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-ethylacetamide is sourced from PubChem (CID 166635248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).