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

C22H27N5O3 — CID 122497709

IUPACN-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2ccccn2)C1
InChIInChI=1S/C22H27N5O3/c1-15(26-16(2)28)12-29-19-9-17(10-19)13-30-22-20-6-8-27(21(20)24-14-25-22)11-18-5-3-4-7-23-18/h3-8,14-15,17,19H,9-13H2,1-2H3,(H,26,28)/t15-,17?,19?/m0/s1
InChIKeyXYTQRXDJZPCZBK-DMKPSLHHSA-N
MW409.49 g/mol
LogP2.57
Rot. Bonds9

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

N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497709) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497709
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2ccccn2)C1
InChIInChI=1S/C22H27N5O3/c1-15(26-16(2)28)12-29-19-9-17(10-19)13-30-22-20-6-8-27(21(20)24-14-25-22)11-18-5-3-4-7-23-18/h3-8,14-15,17,19H,9-13H2,1-2H3,(H,26,28)/t15-,17?,19?/m0/s1
InChIKeyXYTQRXDJZPCZBK-DMKPSLHHSA-N
XLogP2.57
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide with MolForge

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Related Compounds

Dsr-6434
CID 25071151
7-(2-cyclopentylethyl)-6-[4-(4-acetylpiperazin-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023788
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
7-Benzyl-4-[1-[(5-methyl-2-pyridinyl)methyl]piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
CID 70683187
7-Benzyl-4-[1-[(4-methyl-2-pyridinyl)methyl]piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
CID 70689475
7-Benzyl-4-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
CID 70695784
1-[(3S)-3-[[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168833
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl]pyr-rolidin-3-yl}oxy)-9-ethyl-8-(6-methoxypyridin-3-yl)-9H-purine
CID 90166699
2-[4-(7-cyclopentyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 44527240
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-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
CID 57328466

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497709) is N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2ccccn2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is XYTQRXDJZPCZBK-DMKPSLHHSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15(26-16(2)28)12-29-19-9-17(10-19)13-30-22-20-6-8-27(21(20)24-14-25-22)11-18-5-3-4-7-23-18/h3-8,14-15,17,19H,9-13H2,1-2H3,(H,26,28)/t15-,17?,19?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 409.49 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[7-(pyridin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).