2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone

C25H21ClFN5O3 — CID 134283232

IUPAC2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncnc(NC3CCN(C(=O)CCl)C3)c12
InChIInChI=1S/C25H21ClFN5O3/c26-11-21(33)32-9-8-15(13-32)31-25-22-19(12-28-24(22)29-14-30-25)23(34)18-7-6-17(10-20(18)27)35-16-4-2-1-3-5-16/h1-7,10,12,14-15H,8-9,11,13H2,(H2,28,29,30,31)
InChIKeyOYJNBQIQTJGRSB-UHFFFAOYSA-N
MW493.93 g/mol
LogP4.37
Rot. Bonds7

About 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone

2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 134283232) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
PubChem CID134283232
Molecular FormulaC25H21ClFN5O3
Molecular Weight493.93 g/mol
Exact Mass493.13
IUPAC Name2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
SMILESO=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncnc(NC3CCN(C(=O)CCl)C3)c12
InChIInChI=1S/C25H21ClFN5O3/c26-11-21(33)32-9-8-15(13-32)31-25-22-19(12-28-24(22)29-14-30-25)23(34)18-7-6-17(10-20(18)27)35-16-4-2-1-3-5-16/h1-7,10,12,14-15H,8-9,11,13H2,(H2,28,29,30,31)
InChIKeyOYJNBQIQTJGRSB-UHFFFAOYSA-N
XLogP4.37
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone
CID 134283610
2-bromo-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone
CID 134283084
1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-iodoethanone
CID 134283508
[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(3-methyloxiran-2-yl)methanone
CID 134283080
(E)-2-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]but-2-enenitrile
CID 134282851
1-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]-2-phenoxyethanone
CID 134283467
2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
CID 134283257
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551
CID 164865493
CID 164865493
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
1-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-iodoethanone
CID 134283007
[4-[[1-[1-(azetidin-3-yl)piperidin-4-yl]piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 156705652

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone (CID 134283232) is 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone is O=C(c1ccc(Oc2ccccc2)cc1F)c1c[nH]c2ncnc(NC3CCN(C(=O)CCl)C3)c12.
What is the InChIKey of 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is OYJNBQIQTJGRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c26-11-21(33)32-9-8-15(13-32)31-25-22-19(12-28-24(22)29-14-30-25)23(34)18-7-6-17(10-20(18)27)35-16-4-2-1-3-5-16/h1-7,10,12,14-15H,8-9,11,13H2,(H2,28,29,30,31).
What are the key properties of 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone?
2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 493.93 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134283232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).