N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C23H27FN4O3 — CID 122497721

IUPACN-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN4O3/c1-15(27-16(2)29)12-30-20-9-18(10-20)13-31-23-21-7-8-28(22(21)25-14-26-23)11-17-3-5-19(24)6-4-17/h3-8,14-15,18,20H,9-13H2,1-2H3,(H,27,29)/t15-,18?,20?/m0/s1
InChIKeyOEWKRPQRUQGHTK-IJNIYJAUSA-N
MW426.49 g/mol
LogP3.32
Rot. Bonds9

About N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497721) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497721
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC NameN-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2ccc(F)cc2)C1
InChIInChI=1S/C23H27FN4O3/c1-15(27-16(2)29)12-30-20-9-18(10-20)13-31-23-21-7-8-28(22(21)25-14-26-23)11-17-3-5-19(24)6-4-17/h3-8,14-15,18,20H,9-13H2,1-2H3,(H,27,29)/t15-,18?,20?/m0/s1
InChIKeyOEWKRPQRUQGHTK-IJNIYJAUSA-N
XLogP3.32
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(3-methylbutyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081766
N-[(3-{4-Amino-5-[3-(Benzyloxy)phenyl]-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl}cyclobutyl)methyl]acetamide
CID 9867941
N-(4-((2-cyano-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methoxy)phenyl)propionamide
CID 44568306
N-(3-methoxypropyl)-3-(4-(4-(trifluoromethoxy)phenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propanamide
CID 49781880
1-[3-fluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137363305
1-[3,5-difluoro-4-[[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(3-morpholin-4-ylpropyl)urea
CID 137362730
2-[2-[4-[4-Amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
CID 44565879
N-(4-((2-cyano-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methoxy)phenyl)acetamide
CID 44568223
N-(2-(6-methoxy-3-(morpholinomethyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)ethyl)acetamide
CID 54586060
7-Benzyl-4-(1-benzylpiperidin-4-yl)oxypyrrolo[2,3-d]pyrimidine
CID 70689473
N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
CID 71453388
N-methyl-4-[7-(2-methylprop-2-enyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyaniline
CID 71458742

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497721) is N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2ccc(F)cc2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is OEWKRPQRUQGHTK-IJNIYJAUSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-15(27-16(2)29)12-30-20-9-18(10-20)13-31-23-21-7-8-28(22(21)25-14-26-23)11-17-3-5-19(24)6-4-17/h3-8,14-15,18,20H,9-13H2,1-2H3,(H,27,29)/t15-,18?,20?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 426.49 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).