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

C23H28N4O3 — CID 122497611

IUPACN-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2ccccc2)C1
InChIInChI=1S/C23H28N4O3/c1-16(26-17(2)28)13-29-20-10-19(11-20)14-30-23-21-8-9-27(22(21)24-15-25-23)12-18-6-4-3-5-7-18/h3-9,15-16,19-20H,10-14H2,1-2H3,(H,26,28)/t16-,19?,20?/m0/s1
InChIKeyXXNLBYAVTKJZOJ-DZIBYMRMSA-N
MW408.50 g/mol
LogP3.18
Rot. Bonds9

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

N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497611) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497611
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2ccccc2)C1
InChIInChI=1S/C23H28N4O3/c1-16(26-17(2)28)13-29-20-10-19(11-20)14-30-23-21-8-9-27(22(21)24-15-25-23)12-18-6-4-3-5-7-18/h3-9,15-16,19-20H,10-14H2,1-2H3,(H,26,28)/t16-,19?,20?/m0/s1
InChIKeyXXNLBYAVTKJZOJ-DZIBYMRMSA-N
XLogP3.18
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 126482438
Pyrrolopyrimidine 48
CID 73755149
6-((4-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)phenoxy)methyl)-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25052748
3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 44381436
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
4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline
CID 71451549
N-methyl-4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyaniline
CID 71453388

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497611) is N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2ccccc2)C1.
What is the InChIKey of N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is XXNLBYAVTKJZOJ-DZIBYMRMSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16(26-17(2)28)13-29-20-10-19(11-20)14-30-23-21-8-9-27(22(21)24-15-25-23)12-18-6-4-3-5-7-18/h3-9,15-16,19-20H,10-14H2,1-2H3,(H,26,28)/t16-,19?,20?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 408.50 g/mol, XLogP of 3.18, 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-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).