N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

C23H22FN5O2 — CID 91572951

IUPACN-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(COc2ccc(F)cc2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C23H22FN5O2/c1-16(30)25-11-12-29(23-21-9-10-26-22(21)27-15-28-23)19-4-2-3-17(13-19)14-31-20-7-5-18(24)6-8-20/h2-10,13,15H,11-12,14H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyLUPJFIOJECEKOO-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.95
Rot. Bonds8

About N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (PubChem CID 91572951) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
PubChem CID91572951
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(COc2ccc(F)cc2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C23H22FN5O2/c1-16(30)25-11-12-29(23-21-9-10-26-22(21)27-15-28-23)19-4-2-3-17(13-19)14-31-20-7-5-18(24)6-8-20/h2-10,13,15H,11-12,14H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyLUPJFIOJECEKOO-UHFFFAOYSA-N
XLogP3.95
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea
CID 91148331
N-[2-[3-[[1-[2-(2-chloro-4-fluorophenyl)ethyl]piperidin-4-yl]oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
CID 91233779
N-[2-[3-[(1-benzylsulfonylpiperidin-4-yl)oxymethyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
CID 91540484
N-[2-[3-(3,5-dimethylpiperazine-1-carbonyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
CID 91541198
N-[2-[3-[4-[3-(3,4-dichlorophenyl)propyl]piperazine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
CID 90882130
N-[2-[3-[1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-2-yl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
CID 90946993
2-acetamido-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 46222705
N-[2-[N-methyl-3-[(3-phenylphenyl)methoxy]anilino]ethyl]acetamide
CID 71481495
3-[(4-fluorophenoxy)methyl]benzamide
CID 47027867
N-methyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875032
N-methyl-N-(2-phenoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 50950589
2-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120985182

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The IUPAC name of N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (CID 91572951) is N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is CC(=O)NCCN(c1cccc(COc2ccc(F)cc2)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The InChIKey is LUPJFIOJECEKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-16(30)25-11-12-29(23-21-9-10-26-22(21)27-15-28-23)19-4-2-3-17(13-19)14-31-20-7-5-18(24)6-8-20/h2-10,13,15H,11-12,14H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide has a molecular weight of 419.46 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(4-fluorophenoxy)methyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is sourced from PubChem (CID 91572951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).